==== 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 2QLB . 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) . 18690.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 71.1 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 . 50 10.5 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 . 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 . 41 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 0 0 0 0 1 3 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 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 . 4 6 1 4 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 0 148 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -25.4 -56.3 -1.9 -16.1 2 58 A Y + 0 0 117 225,-0.1 226,-2.7 2,-0.1 2,-0.3 0.344 360.0 69.8-111.0 2.3 -55.2 1.7 -15.7 3 59 A Q B S-a 228 0A 84 224,-0.2 226,-0.2 226,-0.0 2,-0.2 -0.907 88.3-104.6-122.9 148.9 -52.6 1.6 -18.4 4 60 A Y - 0 0 18 224,-2.7 2,-0.4 -2,-0.3 226,-0.3 -0.490 44.1-107.9 -69.0 139.5 -52.9 1.5 -22.2 5 61 A N + 0 0 102 -2,-0.2 -1,-0.1 1,-0.1 224,-0.0 -0.582 38.8 176.5 -71.8 121.6 -52.0 -2.0 -23.5 6 62 A M + 0 0 21 -2,-0.4 2,-2.1 226,-0.1 -1,-0.1 0.283 42.6 115.7-107.9 6.9 -48.7 -1.7 -25.3 7 63 A N + 0 0 128 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.445 46.5 115.8 -80.6 70.4 -48.3 -5.4 -26.1 8 64 A F S S- 0 0 67 -2,-2.1 70,-0.1 1,-0.1 69,-0.1 -0.797 77.9-108.6-128.0 170.1 -48.5 -5.1 -29.9 9 65 A E S S+ 0 0 158 68,-0.3 2,-0.3 -2,-0.3 69,-0.2 0.874 103.3 30.9 -69.4 -37.6 -45.9 -5.8 -32.6 10 66 A K E -b 78 0B 100 67,-2.6 69,-1.5 1,-0.1 70,-0.2 -0.918 64.3-143.8-123.3 149.1 -45.4 -2.2 -33.4 11 67 A L E - 0 0 27 38,-0.6 69,-2.2 -2,-0.3 68,-0.4 0.924 66.8-104.6 -72.3 -44.4 -45.5 1.0 -31.2 12 68 A G E -b 80 0B 0 37,-0.5 39,-2.7 67,-0.2 -1,-0.3 -0.840 34.3 -52.8 146.3 176.5 -46.9 2.8 -34.2 13 69 A K E -bc 81 51B 32 67,-0.6 69,-2.4 -2,-0.3 2,-0.4 -0.623 39.5-161.8 -87.7 144.8 -46.6 5.2 -37.1 14 70 A C E -bc 82 52B 0 37,-2.1 39,-1.7 -2,-0.3 2,-0.5 -0.966 0.9-162.9-132.4 116.3 -45.2 8.7 -36.5 15 71 A I E -bc 83 53B 2 67,-2.3 69,-3.4 -2,-0.4 2,-0.5 -0.868 3.5-169.6-101.7 125.7 -45.7 11.5 -39.0 16 72 A I E -bc 84 54B 0 37,-2.2 39,-2.8 -2,-0.5 2,-0.8 -0.961 4.5-164.2-116.1 118.4 -43.6 14.6 -38.9 17 73 A I E -bc 85 55B 0 67,-2.8 69,-2.6 -2,-0.5 2,-0.8 -0.889 7.4-172.7-104.2 107.2 -44.6 17.6 -41.0 18 74 A N E -bc 86 56B 2 37,-2.7 39,-1.9 -2,-0.8 2,-0.7 -0.821 2.5-176.9-104.9 95.0 -41.6 20.0 -41.3 19 75 A N + 0 0 0 67,-2.2 3,-0.1 -2,-0.8 37,-0.1 -0.828 20.0 148.0 -97.2 111.0 -42.7 23.2 -43.0 20 76 A K + 0 0 57 -2,-0.7 11,-2.0 1,-0.2 2,-0.4 0.779 57.9 49.4-108.9 -41.4 -39.7 25.6 -43.5 21 77 A N - 0 0 67 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.885 66.1-168.0-108.8 134.8 -40.3 27.6 -46.7 22 78 A F - 0 0 16 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.873 28.8 -96.6-123.2 155.9 -43.6 29.3 -47.6 23 79 A D >>> - 0 0 60 74,-3.1 3,-2.1 -2,-0.3 4,-0.8 -0.424 32.2-123.5 -68.0 138.8 -45.1 30.9 -50.7 24 80 A K G >45S+ 0 0 191 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.782 109.4 67.6 -52.1 -30.2 -44.7 34.7 -50.9 25 81 A V G 345S+ 0 0 126 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.824 96.4 54.7 -61.6 -30.3 -48.5 35.0 -51.2 26 82 A T G <45S- 0 0 26 -3,-2.1 -1,-0.2 71,-0.3 -2,-0.2 0.776 98.2-141.2 -73.9 -27.8 -48.8 33.8 -47.6 27 83 A G T <<5 + 0 0 66 -4,-0.8 2,-0.3 -3,-0.6 -3,-0.1 0.540 53.9 136.8 78.3 5.8 -46.4 36.5 -46.3 28 84 A M < - 0 0 51 -5,-0.5 -6,-0.3 69,-0.1 -1,-0.3 -0.675 47.6-130.2 -89.8 140.2 -44.8 34.1 -43.9 29 85 A G - 0 0 45 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.296 33.6 -78.0 -85.0 170.5 -41.0 34.0 -43.5 30 86 A V - 0 0 70 1,-0.1 2,-1.3 -9,-0.1 -9,-0.2 -0.441 38.5-134.8 -67.4 135.0 -38.5 31.1 -43.5 31 87 A R > - 0 0 0 -11,-2.0 3,-1.7 -2,-0.2 4,-0.2 -0.601 25.0-166.5 -94.5 75.7 -38.5 29.1 -40.3 32 88 A N T 3 S+ 0 0 87 -2,-1.3 438,-0.1 1,-0.2 134,-0.1 -0.317 71.5 34.3 -60.5 142.2 -34.8 28.8 -39.6 33 89 A G T >> S+ 0 0 12 133,-0.1 4,-1.6 134,-0.1 3,-0.6 0.129 83.6 106.4 98.9 -19.4 -34.0 26.2 -37.0 34 90 A T H <> S+ 0 0 0 -3,-1.7 4,-2.3 1,-0.2 -2,-0.1 0.720 74.4 58.9 -67.5 -19.1 -36.9 23.9 -37.9 35 91 A D H 3> S+ 0 0 69 2,-0.2 4,-2.2 -4,-0.2 -1,-0.2 0.831 103.2 52.3 -77.1 -31.0 -34.5 21.4 -39.5 36 92 A K H <> S+ 0 0 114 -3,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.920 111.8 47.2 -66.8 -42.8 -32.6 21.0 -36.1 37 93 A D H X S+ 0 0 2 -4,-1.6 4,-3.3 2,-0.2 5,-0.3 0.947 111.1 50.4 -62.4 -49.8 -36.0 20.3 -34.5 38 94 A A H X S+ 0 0 8 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.914 112.5 45.9 -57.0 -46.2 -37.1 17.8 -37.1 39 95 A E H X S+ 0 0 115 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.900 114.4 48.7 -65.6 -38.8 -33.8 15.8 -36.9 40 96 A A H X S+ 0 0 36 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.926 113.6 46.0 -65.1 -45.3 -34.0 15.9 -33.1 41 97 A L H X S+ 0 0 1 -4,-3.3 4,-2.7 1,-0.2 5,-0.3 0.890 108.7 57.9 -64.3 -39.1 -37.6 14.8 -33.1 42 98 A F H X S+ 0 0 77 -4,-2.6 4,-1.7 -5,-0.3 -2,-0.2 0.939 110.4 41.4 -57.0 -51.0 -36.8 12.1 -35.6 43 99 A K H X S+ 0 0 120 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.914 115.6 50.2 -65.6 -43.7 -34.1 10.5 -33.4 44 100 A C H X S+ 0 0 15 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.969 115.0 41.1 -59.4 -56.4 -36.2 10.8 -30.2 45 101 A F H X>S+ 0 0 1 -4,-2.7 5,-2.2 1,-0.2 4,-0.9 0.813 113.3 54.5 -64.0 -28.8 -39.3 9.3 -31.6 46 102 A R H ><5S+ 0 0 110 -4,-1.7 3,-0.8 -5,-0.3 -1,-0.2 0.928 106.6 52.9 -68.6 -43.2 -37.4 6.6 -33.4 47 103 A S H 3<5S+ 0 0 80 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.846 103.6 55.7 -58.5 -38.7 -35.7 5.7 -30.1 48 104 A L H 3<5S- 0 0 14 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.785 127.8-100.5 -66.0 -26.6 -39.1 5.3 -28.5 49 105 A G T <<5S+ 0 0 27 -4,-0.9 -38,-0.6 -3,-0.8 -37,-0.5 0.421 72.6 143.3 121.5 1.6 -39.9 2.8 -31.2 50 106 A F < - 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