==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 13-APR-09 3H1P . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.A.WITKOWSKI,J.A.HARDY . 473 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18373.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 356 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.4 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 . 45 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 23.7 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 0 2 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 . 5 0 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 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 58 A Y 0 0 152 0, 0.0 227,-2.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -23.6 -18.6 27.2 15.6 2 59 A Q B -a 228 0A 105 225,-0.2 2,-0.3 227,-0.0 227,-0.2 -0.878 360.0-104.4-118.6 151.3 -19.9 29.7 12.9 3 60 A Y - 0 0 13 225,-2.6 227,-0.3 -2,-0.3 2,-0.2 -0.612 44.9-105.2 -75.4 134.2 -19.5 29.5 9.2 4 61 A N - 0 0 109 -2,-0.3 -1,-0.1 1,-0.2 225,-0.0 -0.398 38.2-175.8 -62.5 119.7 -16.8 31.9 8.0 5 62 A M + 0 0 35 -2,-0.2 2,-1.4 228,-0.1 -1,-0.2 0.280 42.9 116.1-106.4 9.5 -18.7 34.7 6.3 6 63 A N + 0 0 133 72,-0.1 2,-0.3 71,-0.1 -2,-0.1 -0.628 38.6 112.6 -86.5 91.6 -15.7 36.7 5.1 7 64 A F S S- 0 0 59 -2,-1.4 70,-0.2 1,-0.1 69,-0.1 -0.894 75.1-112.4-146.2 166.9 -15.9 36.7 1.3 8 65 A E S S+ 0 0 154 68,-0.7 2,-0.4 -2,-0.3 69,-0.2 0.824 104.3 41.9 -81.7 -23.1 -16.6 39.5 -1.1 9 66 A K E -b 77 0B 81 67,-2.3 69,-1.5 1,-0.2 70,-0.1 -0.935 65.6-149.8-111.8 138.9 -19.9 38.0 -2.1 10 67 A L E - 0 0 24 38,-0.7 69,-3.2 -2,-0.4 68,-0.7 0.943 64.9-112.0 -55.0 -55.0 -22.5 36.4 0.2 11 68 A G E -bc 79 49B 0 37,-0.6 39,-2.7 66,-0.2 2,-0.3 -0.879 35.3 -43.1 144.4-178.9 -23.4 34.4 -2.8 12 69 A K E -bc 80 50B 26 67,-0.6 69,-2.4 -2,-0.3 2,-0.5 -0.573 39.1-165.5 -85.7 143.6 -25.8 33.5 -5.5 13 70 A C E -bc 81 51B 0 37,-2.6 39,-2.1 -2,-0.3 2,-0.5 -0.939 4.6-161.3-130.2 118.2 -29.4 33.1 -4.9 14 71 A I E -bc 82 52B 0 67,-2.4 69,-3.2 -2,-0.5 2,-0.6 -0.820 2.2-166.0 -96.3 127.1 -31.6 31.4 -7.5 15 72 A I E -bc 83 53B 0 37,-2.8 39,-3.4 -2,-0.5 2,-0.7 -0.928 2.3-168.3-113.6 115.9 -35.4 31.9 -7.4 16 73 A I E -bc 84 54B 0 67,-2.6 69,-2.6 -2,-0.6 2,-0.8 -0.882 6.5-171.0 -98.3 111.8 -37.5 29.6 -9.6 17 74 A N E -bc 85 55B 4 37,-2.7 39,-1.5 -2,-0.7 2,-1.0 -0.784 2.1-174.3-110.6 87.7 -41.0 30.9 -9.7 18 75 A N + 0 0 0 67,-2.4 69,-0.1 -2,-0.8 76,-0.1 -0.756 23.4 146.6 -89.6 102.8 -43.4 28.4 -11.3 19 76 A K + 0 0 49 -2,-1.0 11,-1.6 10,-0.1 -1,-0.2 0.627 61.3 45.0 -96.1 -25.7 -46.8 29.9 -11.7 20 77 A N - 0 0 67 9,-0.2 7,-0.1 10,-0.1 -2,-0.1 0.963 63.3-172.1-104.6 -74.2 -48.1 28.4 -15.0 21 78 A F - 0 0 11 5,-0.1 76,-0.2 8,-0.1 75,-0.1 0.747 33.4 -93.6 80.6 114.1 -48.0 24.7 -16.1 22 79 A D >> - 0 0 60 74,-2.4 3,-2.7 1,-0.1 4,-0.7 -0.357 36.9-118.5 -47.9 127.3 -48.8 22.8 -19.4 23 80 A K G >4 S+ 0 0 146 1,-0.3 3,-2.2 2,-0.2 -1,-0.1 0.822 108.5 72.3 -37.0 -46.7 -52.3 21.4 -19.5 24 81 A V G 34 S+ 0 0 136 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.692 101.1 45.3 -52.7 -20.1 -51.0 17.8 -19.8 25 82 A T G <4 S- 0 0 30 -3,-2.7 -1,-0.3 71,-0.2 -2,-0.2 0.671 97.7-149.2 -87.4 -21.9 -50.0 18.1 -16.1 26 83 A G << + 0 0 52 -3,-2.2 2,-0.4 -4,-0.7 -3,-0.1 0.938 39.4 153.0 44.4 56.1 -53.4 19.6 -15.3 27 84 A M - 0 0 43 -5,-0.4 -1,-0.2 69,-0.1 -2,-0.1 -0.919 41.0-119.0-107.5 142.7 -51.9 21.7 -12.4 28 85 A G - 0 0 42 -2,-0.4 2,-0.4 1,-0.1 59,-0.1 -0.149 34.6 -81.3 -77.7 170.0 -53.7 24.9 -11.5 29 86 A V - 0 0 61 1,-0.1 2,-1.8 -8,-0.0 -9,-0.2 -0.593 36.2-136.6 -73.0 129.6 -52.4 28.4 -11.6 30 87 A R > - 0 0 0 -11,-1.6 3,-1.6 -2,-0.4 4,-0.2 -0.544 28.7-168.8 -88.8 69.5 -50.4 29.2 -8.4 31 88 A N T 3 + 0 0 75 -2,-1.8 440,-0.1 1,-0.2 137,-0.1 -0.333 68.8 34.1 -57.7 142.0 -51.9 32.6 -7.8 32 89 A G T >> S+ 0 0 9 134,-0.1 4,-2.2 135,-0.1 3,-0.6 0.026 83.9 108.4 94.7 -23.9 -50.0 34.6 -5.1 33 90 A T H <> S+ 0 0 0 -3,-1.6 4,-2.8 1,-0.2 5,-0.2 0.811 72.6 60.0 -56.5 -27.8 -46.7 33.1 -6.1 34 91 A D H 3> S+ 0 0 72 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.913 103.8 47.2 -67.2 -41.9 -45.7 36.5 -7.6 35 92 A K H <> S+ 0 0 115 -3,-0.6 4,-2.7 2,-0.2 5,-0.3 0.937 113.0 53.4 -60.8 -42.5 -46.0 38.4 -4.3 36 93 A D H >X S+ 0 0 2 -4,-2.2 4,-3.1 1,-0.2 3,-0.6 0.974 109.9 44.7 -50.2 -62.5 -44.0 35.5 -2.8 37 94 A A H 3X S+ 0 0 5 -4,-2.8 4,-2.1 1,-0.3 -1,-0.2 0.844 114.2 49.2 -61.8 -33.6 -41.2 35.8 -5.3 38 95 A E H 3X S+ 0 0 113 -4,-2.4 4,-2.3 2,-0.2 -1,-0.3 0.883 112.2 47.1 -72.8 -34.1 -41.0 39.5 -5.1 39 96 A A H S+ 0 0 1 -4,-2.7 5,-2.6 1,-0.2 4,-0.8 0.851 112.5 54.6 -71.9 -26.3 -32.6 37.8 -0.0 45 102 A R H ><5S+ 0 0 110 -4,-2.1 3,-1.1 -5,-0.4 -1,-0.2 0.952 107.0 51.1 -67.7 -46.3 -31.2 40.8 -1.8 46 103 A S H 3<5S+ 0 0 70 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.855 104.5 57.6 -52.0 -43.5 -31.1 42.7 1.6 47 104 A L H 3<5S- 0 0 15 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.798 127.8-104.4 -57.0 -29.9 -29.2 39.8 3.0 48 105 A G T <<5 + 0 0 28 -3,-1.1 -38,-0.7 -4,-0.8 -37,-0.6 0.565 70.0 145.5 114.4 15.4 -26.7 40.4 0.3 49 106 A F E < -c 11 0B 0 -5,-2.6 2,-1.0 -39,-0.2 -1,-0.3 -0.560 54.5-123.1 -80.0 148.0 -27.4 37.6 -2.2 50 107 A D E -c 12 0B 64 -39,-2.7 -37,-2.6 -2,-0.2 2,-0.4 -0.821 43.2-158.4 -85.7 106.0 -27.1 38.2 -5.9 51 108 A V E +c 13 0B 16 -2,-1.0 2,-0.4 -39,-0.2 -37,-0.2 -0.733 22.6 178.5-102.3 132.3 -30.6 37.2 -6.8 52 109 A I E -c 14 0B 78 -39,-2.1 -37,-2.8 -2,-0.4 2,-0.5 -0.994 14.5-152.1-125.4 131.9 -31.9 36.1 -10.1 53 110 A V E -c 15 0B 47 -2,-0.4 2,-0.5 -39,-0.2 -37,-0.2 -0.874 7.6-168.4-104.2 128.6 -35.6 35.1 -10.7 54 111 A Y E -c 16 0B 44 -39,-3.4 -37,-2.7 -2,-0.5 3,-0.3 -0.958 14.9-146.4-114.0 123.0 -36.5 32.5 -13.4 55 112 A N E -c 17 0B 84 -2,-0.5 -37,-0.2 1,-0.2 -39,-0.0 -0.511 63.7 -7.8 -94.5 163.1 -40.2 32.2 -14.3 56 113 A D S S- 0 0 42 -39,-1.5 -1,-0.2 -2,-0.2 -38,-0.2 0.736 80.1-175.8 14.0 62.7 -42.2 29.2 -15.4 57 114 A C - 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