==== 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 2QLF . 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) . 18282.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 344 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 10.3 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 . 45 9.4 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 . 108 22.6 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 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 0 0 3 2 2 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 . 4 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 . 2 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 58 A Y 0 0 162 0, 0.0 226,-1.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 7.7 -28.9 46.7 15.4 2 59 A Q B -a 227 0A 70 224,-0.2 2,-0.2 226,-0.0 226,-0.2 -1.000 360.0-108.8-142.5 138.1 -27.5 44.5 18.2 3 60 A Y - 0 0 12 224,-3.1 2,-0.5 -2,-0.3 226,-0.3 -0.472 44.4-112.7 -64.9 129.1 -27.6 44.7 21.9 4 61 A N - 0 0 97 -2,-0.2 -1,-0.1 1,-0.2 228,-0.1 -0.528 36.4-179.8 -66.7 118.8 -24.1 45.7 23.1 5 62 A M + 0 0 23 -2,-0.5 2,-2.0 226,-0.2 -1,-0.2 0.323 41.4 119.4-101.8 6.2 -22.7 42.6 24.9 6 63 A N + 0 0 122 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.469 41.2 114.4 -77.7 78.2 -19.4 44.2 25.8 7 64 A F S S- 0 0 61 -2,-2.0 70,-0.1 1,-0.1 69,-0.1 -0.853 75.4-115.8-134.4 168.4 -19.5 44.0 29.6 8 65 A E S S+ 0 0 163 -2,-0.3 2,-0.4 68,-0.3 69,-0.1 0.784 104.5 44.1 -80.0 -20.1 -17.4 42.1 32.1 9 66 A K E -b 77 0B 81 67,-1.9 69,-1.4 1,-0.1 70,-0.2 -0.978 65.8-153.6-127.2 128.4 -20.5 40.1 33.1 10 67 A L E - 0 0 30 38,-0.6 69,-2.5 -2,-0.4 68,-0.5 0.921 63.1 -99.0 -63.1 -42.7 -23.1 38.6 30.8 11 68 A G E -bc 79 49B 0 37,-0.5 39,-2.6 67,-0.2 -1,-0.2 -0.825 35.6 -61.3 147.0 174.2 -25.6 38.9 33.7 12 69 A K E -bc 80 50B 29 67,-0.5 69,-2.3 -2,-0.2 2,-0.4 -0.597 36.3-160.2 -90.4 153.2 -27.5 37.3 36.5 13 70 A C E -bc 81 51B 0 37,-1.7 39,-2.1 -2,-0.2 2,-0.7 -0.936 0.9-162.6-138.3 113.9 -29.9 34.4 36.0 14 71 A I E -bc 82 52B 1 67,-2.2 69,-3.4 -2,-0.4 2,-0.6 -0.861 5.8-170.0 -98.6 116.1 -32.5 33.5 38.6 15 72 A I E -bc 83 53B 0 37,-2.6 39,-2.1 -2,-0.7 2,-0.7 -0.931 3.6-164.1-105.9 117.6 -33.9 30.0 38.2 16 73 A I E -bc 84 54B 1 67,-3.6 69,-2.4 -2,-0.6 2,-0.7 -0.903 4.6-171.0-104.0 114.8 -36.9 29.4 40.4 17 74 A N E -bc 85 55B 1 37,-2.8 39,-1.8 -2,-0.7 2,-0.7 -0.802 3.7-177.4-111.1 92.7 -37.7 25.7 40.7 18 75 A N + 0 0 1 67,-2.5 3,-0.1 -2,-0.7 12,-0.1 -0.797 20.3 148.0 -91.7 112.8 -41.0 25.0 42.4 19 76 A K + 0 0 65 -2,-0.7 11,-2.0 1,-0.2 2,-0.4 0.776 59.6 48.0-109.4 -45.0 -41.6 21.3 42.8 20 77 A N - 0 0 64 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.851 66.1-169.4-106.3 136.0 -43.6 20.9 46.0 21 78 A F - 0 0 12 -2,-0.4 76,-0.2 6,-0.3 2,-0.2 -0.870 32.8 -89.8-124.8 158.4 -46.7 22.9 46.9 22 79 A D >> - 0 0 50 74,-3.5 3,-1.9 -2,-0.3 4,-0.9 -0.421 35.2-123.0 -65.7 133.2 -48.8 23.4 50.0 23 80 A K T 34 S+ 0 0 161 1,-0.3 -1,-0.1 2,-0.2 74,-0.1 0.677 111.1 64.1 -50.6 -17.5 -51.6 20.9 50.3 24 81 A V T 34 S+ 0 0 123 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.857 93.0 58.4 -75.7 -36.8 -53.9 23.9 50.4 25 82 A T T <4 S- 0 0 26 -3,-1.9 -1,-0.2 71,-0.3 -2,-0.2 0.792 99.5-139.4 -63.2 -27.9 -53.1 25.1 46.9 26 83 A G < + 0 0 62 -4,-0.9 2,-0.2 1,-0.3 -3,-0.1 0.287 57.3 130.6 86.3 -10.6 -54.3 21.8 45.6 27 84 A M - 0 0 40 -5,-0.4 -1,-0.3 69,-0.1 -6,-0.3 -0.488 49.3-133.2 -78.7 146.8 -51.4 21.5 43.1 28 85 A G - 0 0 40 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 -0.381 35.2 -68.0 -95.9 174.8 -49.4 18.3 42.9 29 86 A V - 0 0 58 -2,-0.1 2,-1.7 1,-0.1 -9,-0.2 -0.443 40.3-138.7 -66.8 122.8 -45.7 17.5 42.8 30 87 A R > - 0 0 0 -11,-2.0 3,-1.4 -2,-0.3 4,-0.3 -0.588 27.0-162.7 -83.4 79.4 -44.1 18.6 39.5 31 88 A N T 3 S+ 0 0 73 -2,-1.7 134,-0.1 1,-0.2 439,-0.1 -0.257 70.7 29.2 -62.8 150.6 -41.9 15.6 38.9 32 89 A G T 3> S+ 0 0 14 132,-0.1 4,-1.7 133,-0.1 -1,-0.2 0.344 87.5 109.7 81.0 -7.9 -39.0 16.0 36.4 33 90 A T H <> S+ 0 0 0 -3,-1.4 4,-3.0 1,-0.2 -2,-0.1 0.866 73.4 56.1 -67.9 -35.2 -38.8 19.7 37.2 34 91 A D H > S+ 0 0 69 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.804 104.7 54.0 -65.6 -27.7 -35.5 19.1 39.0 35 92 A K H > S+ 0 0 112 2,-0.2 4,-2.3 -3,-0.2 -1,-0.2 0.916 109.6 46.9 -71.3 -42.4 -34.3 17.6 35.7 36 93 A D H X S+ 0 0 2 -4,-1.7 4,-3.0 2,-0.2 5,-0.2 0.953 112.1 51.1 -62.2 -49.2 -35.3 20.8 33.9 37 94 A A H X S+ 0 0 6 -4,-3.0 4,-3.4 1,-0.2 3,-0.3 0.970 113.2 42.5 -52.7 -61.3 -33.7 23.0 36.5 38 95 A E H X S+ 0 0 121 -4,-2.3 4,-1.4 1,-0.3 -1,-0.2 0.877 114.3 52.9 -54.6 -39.9 -30.4 21.2 36.4 39 96 A A H X S+ 0 0 40 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.3 0.900 114.0 42.7 -62.0 -40.8 -30.6 21.1 32.7 40 97 A L H X S+ 0 0 1 -4,-3.0 4,-2.4 -3,-0.3 5,-0.4 0.882 105.5 63.0 -73.3 -38.7 -31.2 24.9 32.6 41 98 A F H X S+ 0 0 76 -4,-3.4 4,-0.6 -5,-0.2 -1,-0.2 0.823 108.9 42.7 -56.4 -32.4 -28.5 25.5 35.2 42 99 A K H X S+ 0 0 119 -4,-1.4 4,-3.5 -5,-0.2 5,-0.2 0.932 113.4 48.9 -80.9 -47.9 -25.9 24.2 32.8 43 100 A C H X S+ 0 0 11 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.969 116.1 42.0 -54.4 -58.8 -27.1 25.8 29.6 44 101 A F H X>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 4,-0.8 0.765 115.1 52.5 -62.5 -24.4 -27.4 29.3 31.1 45 102 A R H ><5S+ 0 0 108 -4,-0.6 3,-1.4 -5,-0.4 -2,-0.2 0.961 108.4 49.6 -72.2 -53.1 -24.1 28.7 32.9 46 103 A S H 3<5S+ 0 0 75 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.799 106.3 58.1 -53.9 -33.9 -22.4 27.8 29.6 47 104 A L H 3<5S- 0 0 15 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.804 126.9-100.0 -68.1 -30.1 -23.9 30.9 28.1 48 105 A G T <<5S+ 0 0 27 -3,-1.4 -38,-0.6 -4,-0.8 -37,-0.5 0.447 73.1 142.1 122.5 6.2 -22.1 33.0 30.7 49 106 A F E < -c 11 0B 0 -5,-2.5 2,-1.5 -39,-0.2 -1,-0.3 -0.565 53.6-132.1 -80.2 140.4 -24.9 33.7 33.2 50 107 A D E -c 12 0B 69 -39,-2.6 -37,-1.7 -2,-0.2 2,-0.2 -0.750 43.7-169.1 -89.5 89.1 -24.1 33.8 36.9 51 108 A V E -c 13 0B 14 -2,-1.5 2,-0.3 -39,-0.2 -37,-0.2 -0.550 20.3-177.7 -89.2 148.9 -27.1 31.6 37.7 52 109 A I E -c 14 0B 76 -39,-2.1 -37,-2.6 -2,-0.2 2,-0.3 -0.990 15.4-143.6-141.1 138.9 -28.5 30.7 41.1 53 110 A V E -c 15 0B 43 -2,-0.3 2,-0.4 -39,-0.2 -37,-0.2 -0.830 9.5-167.2-108.9 145.7 -31.5 28.3 41.8 54 111 A Y E -c 16 0B 53 -39,-2.1 -37,-2.8 -2,-0.3 2,-0.4 -0.998 14.2-145.3-130.4 130.2 -34.2 28.7 44.5 55 112 A N E -c 17 0B 92 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.775 64.7 -11.4-108.2 145.0 -36.6 25.8 45.3 56 113 A D S S- 0 0 42 -39,-1.8 -1,-0.2 -2,-0.4 2,-0.2 0.917 80.8-170.5 40.4 65.3 -40.2 25.8 46.4 57 114 A C - 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