==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-JUL-07 2QL5 . 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) . 18667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 10.1 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 . 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 . 42 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 22.9 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 0 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 2 2 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 . 4 6 3 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 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 0 145 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-120.7 25.5 -49.4 15.7 2 58 A Y + 0 0 105 225,-0.1 226,-2.8 2,-0.1 2,-0.3 0.312 360.0 75.6-113.2 5.6 28.1 -46.7 15.7 3 59 A Q B S-a 228 0A 72 224,-0.3 226,-0.2 226,-0.0 2,-0.2 -0.909 85.2-104.9-121.6 148.2 26.9 -44.4 18.5 4 60 A Y - 0 0 15 224,-2.4 2,-0.6 -2,-0.3 226,-0.2 -0.465 44.7-107.3 -67.0 137.4 26.9 -44.7 22.2 5 61 A N + 0 0 99 1,-0.2 -1,-0.1 -2,-0.2 224,-0.0 -0.566 39.1 177.3 -70.9 114.6 23.4 -45.6 23.6 6 62 A M + 0 0 25 -2,-0.6 2,-2.2 226,-0.2 -1,-0.2 0.316 42.4 117.1 -99.8 6.4 22.1 -42.5 25.2 7 63 A N + 0 0 124 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.452 43.7 118.9 -78.3 73.9 18.7 -44.0 26.1 8 64 A F S S- 0 0 65 -2,-2.2 70,-0.1 1,-0.0 71,-0.1 -0.913 73.4-119.7-132.3 157.3 19.0 -43.8 29.9 9 65 A E S S+ 0 0 159 -2,-0.3 2,-0.4 68,-0.2 69,-0.2 0.714 102.7 42.7 -72.7 -15.8 16.9 -41.9 32.4 10 66 A K E -b 78 0B 85 67,-1.7 69,-1.6 1,-0.1 70,-0.2 -0.993 66.8-150.9-132.7 132.5 20.0 -39.9 33.4 11 67 A L E - 0 0 29 38,-0.6 69,-1.7 -2,-0.4 68,-0.5 0.940 63.4-101.0 -64.9 -44.9 22.6 -38.4 31.2 12 68 A G E -bc 80 50B 0 37,-0.5 39,-2.4 67,-0.2 -1,-0.2 -0.819 35.3 -57.0 147.0 173.9 25.1 -38.8 34.0 13 69 A K E -bc 81 51B 28 67,-0.7 69,-2.0 -2,-0.2 2,-0.4 -0.567 39.4-162.4 -85.9 146.8 27.1 -37.3 36.9 14 70 A C E -bc 82 52B 0 37,-1.9 39,-1.8 -2,-0.2 2,-0.5 -0.959 1.7-164.9-136.4 118.4 29.5 -34.3 36.4 15 71 A I E -bc 83 53B 0 67,-2.4 69,-3.5 -2,-0.4 2,-0.5 -0.882 2.7-171.1-104.0 128.7 32.2 -33.3 38.8 16 72 A I E -bc 84 54B 0 37,-2.0 39,-2.4 -2,-0.5 2,-0.7 -0.978 5.1-163.8-118.5 119.4 33.8 -29.9 38.6 17 73 A I E -bc 85 55B 1 67,-2.9 69,-2.6 -2,-0.5 2,-0.8 -0.910 7.9-170.0-105.8 110.0 36.9 -29.3 40.8 18 74 A N E -bc 86 56B 2 37,-2.8 39,-1.9 -2,-0.7 2,-0.7 -0.844 3.4-175.6-105.6 98.3 37.5 -25.6 40.9 19 75 A N + 0 0 1 67,-2.3 3,-0.1 -2,-0.8 12,-0.1 -0.839 21.7 146.2 -99.6 112.2 40.9 -24.8 42.6 20 76 A K + 0 0 41 -2,-0.7 11,-2.0 1,-0.2 2,-0.4 0.780 60.4 47.6-109.3 -43.3 41.5 -21.0 43.1 21 77 A N - 0 0 73 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.883 65.1-167.6-110.6 135.2 43.5 -20.7 46.3 22 78 A F - 0 0 21 -2,-0.4 76,-0.2 6,-0.4 75,-0.1 -0.903 32.9 -91.6-124.9 150.7 46.6 -22.8 47.2 23 79 A D >> - 0 0 31 74,-2.9 3,-3.1 -2,-0.3 4,-0.6 -0.336 36.6-123.3 -59.0 129.3 48.6 -23.3 50.4 24 80 A K G >4 S+ 0 0 183 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.703 108.8 67.5 -44.6 -27.7 51.5 -20.8 50.6 25 81 A V G 34 S+ 0 0 126 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.702 94.4 56.5 -70.1 -20.6 53.9 -23.8 50.9 26 82 A T G <4 S- 0 0 26 -3,-3.1 -1,-0.2 71,-0.2 -2,-0.2 0.719 97.9-140.7 -83.0 -22.1 53.1 -24.8 47.3 27 83 A G << + 0 0 63 -4,-0.6 2,-0.3 -3,-0.5 -3,-0.1 0.560 51.7 140.9 73.8 9.1 54.1 -21.4 46.0 28 84 A M - 0 0 52 -5,-0.5 -6,-0.4 69,-0.1 -1,-0.2 -0.660 46.5-125.5 -88.6 138.7 51.3 -21.3 43.5 29 85 A G - 0 0 45 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.303 33.6 -81.7 -81.4 164.2 49.4 -18.1 42.8 30 86 A V - 0 0 68 1,-0.1 2,-1.8 -9,-0.1 -9,-0.2 -0.450 38.0-135.7 -64.6 125.6 45.7 -17.4 43.0 31 87 A R > - 0 0 0 -11,-2.0 3,-2.0 -2,-0.2 4,-0.2 -0.451 28.1-166.9 -84.4 65.9 44.0 -18.5 39.8 32 88 A N T 3 + 0 0 80 -2,-1.8 438,-0.1 1,-0.3 136,-0.1 -0.169 69.9 33.3 -52.3 144.0 41.8 -15.4 39.2 33 89 A G T >> S+ 0 0 9 133,-0.1 4,-1.5 135,-0.1 3,-0.5 0.186 83.5 108.2 92.9 -17.0 39.2 -15.9 36.6 34 90 A T H <> S+ 0 0 0 -3,-2.0 4,-2.1 1,-0.2 -2,-0.1 0.710 71.7 62.9 -67.7 -16.9 38.7 -19.5 37.4 35 91 A D H 3> S+ 0 0 76 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.880 100.4 50.3 -74.1 -38.4 35.3 -18.7 39.0 36 92 A K H <> S+ 0 0 115 -3,-0.5 4,-2.7 2,-0.2 5,-0.2 0.926 110.7 52.2 -62.8 -42.9 33.9 -17.4 35.7 37 93 A D H X S+ 0 0 3 -4,-1.5 4,-3.2 1,-0.2 5,-0.2 0.961 109.9 46.8 -55.7 -55.3 35.0 -20.7 34.1 38 94 A A H X S+ 0 0 6 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.826 114.0 47.1 -58.6 -36.6 33.3 -22.8 36.8 39 95 A E H X S+ 0 0 116 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.921 114.7 46.6 -72.6 -43.2 30.0 -20.9 36.6 40 96 A A H X S+ 0 0 38 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.918 113.3 48.7 -62.9 -44.9 30.0 -21.0 32.8 41 97 A L H X S+ 0 0 1 -4,-3.2 4,-2.8 -5,-0.2 5,-0.3 0.904 107.6 57.3 -61.4 -40.5 30.9 -24.7 32.8 42 98 A F H X S+ 0 0 76 -4,-1.9 4,-1.5 -5,-0.2 -2,-0.2 0.922 108.6 44.4 -55.0 -50.9 28.1 -25.3 35.3 43 99 A K H X S+ 0 0 113 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.910 114.9 49.0 -63.4 -44.5 25.4 -23.8 33.1 44 100 A C H X S+ 0 0 9 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.975 114.5 41.7 -60.5 -58.7 26.7 -25.6 30.0 45 101 A F H X>S+ 0 0 1 -4,-2.8 5,-2.4 1,-0.2 4,-0.8 0.755 113.2 55.1 -64.0 -22.5 27.0 -29.1 31.4 46 102 A R H ><5S+ 0 0 112 -4,-1.5 3,-1.0 -5,-0.3 -1,-0.2 0.934 106.4 51.8 -72.6 -45.4 23.7 -28.6 33.3 47 103 A S H 3<5S+ 0 0 77 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.774 103.7 57.3 -60.3 -30.3 22.0 -27.7 29.9 48 104 A L H 3<5S- 0 0 17 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.804 127.3-101.4 -71.3 -27.3 23.4 -30.9 28.4 49 105 A G T <<5S+ 0 0 27 -3,-1.0 -38,-0.6 -4,-0.8 -37,-0.5 0.488 72.1 145.0 119.1 8.6 21.6 -32.8 31.2 50 106 A F E < -c 12 0B 0 -5,-2.4 2,-1.2 -39,-0.2 -1,-0.3 -0.473 52.3-129.8 -78.7 147.3 24.4 -33.5 33.6 51 107 A D E -c 13 0B 73 -39,-2.4 -37,-1.9 -2,-0.2 2,-0.3 -0.789 42.2-171.0 -95.3 90.6 23.8 -33.5 37.4 52 108 A V E -c 14 0B 13 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.673 19.2-178.4 -96.2 142.6 26.8 -31.3 38.2 53 109 A I E -c 15 0B 83 -39,-1.8 -37,-2.0 -2,-0.3 2,-0.4 -0.993 17.6-141.4-132.8 137.8 28.2 -30.4 41.6 54 110 A V E -c 16 0B 45 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.873 10.8-167.2-107.8 134.9 31.2 -28.0 42.2 55 111 A Y E -c 17 0B 55 -39,-2.4 -37,-2.8 -2,-0.4 2,-0.3 -0.974 14.1-148.2-119.2 128.5 33.9 -28.5 44.8 56 112 A N E -c 18 0B 95 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.732 63.5 -8.4-104.6 149.8 36.3 -25.6 45.6 57 113 A D S S- 0 0 48 -39,-1.9 -1,-0.2 -2,-0.3 2,-0.2 0.846 81.1-170.2 35.8 60.4 39.9 -25.5 46.7 58 114 A C - 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