==== 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 2QL9 . 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) . 18377.0 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 . 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 . 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 . 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 1 1 0 0 0 0 0 2 2 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 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 0 153 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 2.0 -13.6 28.5 15.4 2 58 A Y + 0 0 112 225,-0.1 226,-2.7 2,-0.1 2,-0.3 0.308 360.0 66.7-114.1 6.2 -17.3 27.8 15.7 3 59 A Q B S-a 228 0A 74 224,-0.2 226,-0.2 226,-0.0 2,-0.2 -0.936 86.8-103.2-128.9 151.4 -18.6 30.0 12.9 4 60 A Y - 0 0 16 224,-2.5 2,-0.6 -2,-0.3 226,-0.2 -0.477 44.1-107.9 -69.5 140.8 -18.3 29.9 9.1 5 61 A N + 0 0 98 -2,-0.2 -1,-0.1 1,-0.1 228,-0.1 -0.608 38.3 176.8 -74.3 118.0 -15.8 32.4 7.8 6 62 A M + 0 0 18 -2,-0.6 2,-2.2 226,-0.2 -1,-0.1 0.246 41.9 117.6-105.1 10.7 -17.7 35.2 6.0 7 63 A N + 0 0 126 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.504 46.3 121.4 -80.9 75.8 -14.7 37.3 5.2 8 64 A F S S- 0 0 65 -2,-2.2 70,-0.1 1,-0.1 71,-0.1 -0.915 74.9-113.6-133.8 158.7 -15.1 37.1 1.4 9 65 A E S S+ 0 0 158 -2,-0.3 2,-0.3 68,-0.2 69,-0.2 0.877 103.1 30.0 -60.4 -39.5 -15.6 39.6 -1.3 10 66 A K E -b 78 0B 96 67,-2.5 69,-1.7 1,-0.1 70,-0.2 -0.916 67.0-141.2-123.0 148.7 -19.1 38.3 -2.0 11 67 A L E - 0 0 27 38,-0.6 69,-2.1 -2,-0.3 68,-0.4 0.943 66.7-103.3 -70.1 -45.3 -21.7 36.7 0.2 12 68 A G E -bc 80 50B 0 37,-0.5 39,-2.5 67,-0.2 -1,-0.3 -0.810 35.3 -54.4 145.8 172.8 -22.6 34.5 -2.7 13 69 A K E -bc 81 51B 39 67,-0.6 69,-2.4 -2,-0.2 2,-0.4 -0.562 39.5-164.3 -83.8 145.2 -24.9 33.5 -5.6 14 70 A C E -bc 82 52B 0 37,-2.0 39,-1.8 -2,-0.2 2,-0.5 -0.975 0.5-163.9-135.0 120.1 -28.6 32.9 -5.0 15 71 A I E -bc 83 53B 3 67,-2.1 69,-3.3 -2,-0.4 2,-0.5 -0.888 1.7-168.0-105.4 128.3 -30.8 31.1 -7.6 16 72 A I E -bc 84 54B 0 37,-2.2 39,-3.0 -2,-0.5 2,-0.7 -0.964 3.2-164.7-117.7 116.5 -34.6 31.4 -7.3 17 73 A I E -bc 85 55B 0 67,-2.7 69,-2.4 -2,-0.5 2,-0.7 -0.905 7.8-170.4-101.7 113.8 -36.6 29.0 -9.5 18 74 A N E -bc 86 56B 1 37,-3.1 39,-2.4 -2,-0.7 2,-0.7 -0.869 3.0-175.2-110.5 97.9 -40.2 30.3 -9.6 19 75 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.7 37,-0.1 -0.837 22.4 146.2 -98.7 108.7 -42.5 27.8 -11.3 20 76 A K + 0 0 47 -2,-0.7 11,-2.0 1,-0.2 2,-0.5 0.772 61.0 46.4-107.7 -40.5 -46.1 29.2 -11.7 21 77 A N - 0 0 70 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.922 65.8-170.2-113.6 131.9 -47.4 27.6 -14.9 22 78 A F - 0 0 22 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.849 33.9 -88.9-120.6 154.9 -47.1 23.9 -15.8 23 79 A D >> - 0 0 35 74,-3.5 3,-2.0 -2,-0.3 4,-0.7 -0.344 34.9-123.2 -61.5 136.8 -47.8 21.9 -18.9 24 80 A K G >4 S+ 0 0 177 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.819 109.9 67.7 -48.0 -35.7 -51.4 20.7 -19.1 25 81 A V G 34 S+ 0 0 119 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.835 95.0 54.8 -56.5 -35.4 -49.9 17.2 -19.4 26 82 A T G <4 S- 0 0 28 -3,-2.0 -1,-0.3 71,-0.3 -2,-0.2 0.747 98.0-141.2 -71.5 -24.3 -48.7 17.3 -15.8 27 83 A G << + 0 0 64 -3,-1.0 2,-0.3 -4,-0.7 -3,-0.1 0.447 52.5 140.9 77.3 -0.9 -52.2 18.2 -14.6 28 84 A M - 0 0 43 -5,-0.5 -6,-0.4 69,-0.1 -1,-0.3 -0.551 45.6-128.9 -79.2 137.4 -50.7 20.6 -12.1 29 85 A G - 0 0 43 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.267 32.8 -76.4 -83.4 169.7 -52.5 23.9 -11.5 30 86 A V - 0 0 63 1,-0.1 2,-1.5 -9,-0.1 -9,-0.2 -0.425 37.7-136.3 -64.9 130.1 -51.4 27.5 -11.6 31 87 A R > - 0 0 0 -11,-2.0 3,-2.0 -2,-0.2 4,-0.2 -0.477 27.3-166.6 -89.4 65.5 -49.5 28.4 -8.4 32 88 A N T 3 S+ 0 0 70 -2,-1.5 136,-0.1 1,-0.3 438,-0.1 -0.244 70.5 32.9 -53.5 135.0 -51.1 31.8 -7.8 33 89 A G T 3> S+ 0 0 9 133,-0.1 4,-1.5 134,-0.1 3,-0.3 0.188 83.8 106.6 101.9 -15.0 -49.3 33.8 -5.2 34 90 A T H <> S+ 0 0 0 -3,-2.0 4,-2.5 1,-0.2 -2,-0.1 0.698 72.8 61.8 -71.6 -16.8 -45.8 32.5 -6.1 35 91 A D H > S+ 0 0 70 2,-0.2 4,-2.5 -4,-0.2 -1,-0.2 0.888 103.3 49.0 -74.1 -38.0 -44.9 35.8 -7.7 36 92 A K H > S+ 0 0 113 -3,-0.3 4,-2.5 2,-0.2 5,-0.2 0.895 112.1 50.1 -65.8 -39.6 -45.3 37.6 -4.4 37 93 A D H X S+ 0 0 3 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.970 111.3 47.8 -60.9 -53.3 -43.2 34.9 -2.8 38 94 A A H X S+ 0 0 7 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.899 114.2 46.0 -55.4 -45.3 -40.5 35.3 -5.5 39 95 A E H X S+ 0 0 117 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.914 113.8 47.5 -66.7 -43.4 -40.4 39.1 -5.2 40 96 A A H X S+ 0 0 40 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.868 114.3 48.1 -64.9 -36.2 -40.4 39.1 -1.4 41 97 A L H X S+ 0 0 1 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.885 107.1 56.6 -70.0 -39.3 -37.6 36.5 -1.5 42 98 A F H X S+ 0 0 75 -4,-2.4 4,-1.9 -5,-0.2 5,-0.2 0.947 110.5 43.8 -56.3 -51.9 -35.6 38.5 -4.1 43 99 A K H X S+ 0 0 116 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.911 114.0 49.5 -61.2 -47.2 -35.6 41.6 -1.8 44 100 A C H X S+ 0 0 16 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.941 115.8 40.7 -60.4 -49.9 -34.7 39.7 1.4 45 101 A F H X>S+ 0 0 1 -4,-2.7 5,-2.4 2,-0.2 4,-0.8 0.805 114.4 52.8 -71.2 -26.8 -31.8 37.7 -0.1 46 102 A R H ><5S+ 0 0 108 -4,-1.9 3,-0.9 -5,-0.3 -2,-0.2 0.933 108.2 52.7 -69.4 -44.3 -30.6 40.8 -2.0 47 103 A S H 3<5S+ 0 0 75 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.794 104.3 55.0 -60.0 -32.7 -30.7 42.6 1.3 48 104 A L H 3<5S- 0 0 16 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.760 127.5-101.4 -72.7 -24.9 -28.6 39.9 2.9 49 105 A G T <<5S+ 0 0 28 -3,-0.9 -38,-0.6 -4,-0.8 -37,-0.5 0.433 72.3 144.5 119.1 1.6 -26.0 40.5 0.1 50 106 A F E < -c 12 0B 0 -5,-2.4 2,-1.2 -39,-0.2 -1,-0.3 -0.396 53.3-127.8 -71.8 147.2 -26.7 37.6 -2.2 51 107 A D E -c 13 0B 71 -39,-2.5 -37,-2.0 -2,-0.1 2,-0.3 -0.812 43.2-169.4 -94.2 94.2 -26.4 38.2 -6.0 52 108 A V E -c 14 0B 14 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.665 20.6-177.9 -97.7 145.5 -29.8 36.8 -6.9 53 109 A I E -c 15 0B 75 -39,-1.8 -37,-2.2 -2,-0.3 2,-0.4 -0.998 17.4-142.1-135.7 135.9 -31.4 35.9 -10.2 54 110 A V E -c 16 0B 46 -2,-0.4 2,-0.5 -39,-0.2 -37,-0.2 -0.868 10.4-166.4-106.4 132.6 -34.9 34.7 -10.8 55 111 A Y E -c 17 0B 55 -39,-3.0 -37,-3.1 -2,-0.4 2,-0.3 -0.973 13.4-148.4-118.8 124.4 -35.9 32.0 -13.3 56 112 A N E -c 18 0B 95 -2,-0.5 -37,-0.2 1,-0.2 -39,-0.0 -0.732 63.7 -9.9-100.6 143.3 -39.5 31.5 -14.2 57 113 A D S S- 0 0 45 -39,-2.4 2,-0.2 -2,-0.3 -1,-0.2 0.890 79.5-170.0 41.2 61.8 -41.4 28.4 -15.3 58 114 A C - 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