==== 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 2QLJ . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.AGNISWAMY,B.FANG,I.WEBER . 478 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 334 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 14.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 10.0 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 . 40 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 22.4 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+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 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 0 0 3 3 1 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 57 A T 0 0 144 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-120.5 -57.0 -1.3 -16.2 2 58 A Y + 0 0 127 225,-0.1 226,-2.6 2,-0.1 2,-0.3 0.384 360.0 58.3-102.9 1.4 -55.5 2.1 -15.5 3 59 A Q B S-a 228 0A 57 224,-0.3 226,-0.2 226,-0.0 3,-0.0 -0.977 88.4-103.1-133.8 146.1 -52.9 2.2 -18.4 4 60 A Y - 0 0 16 224,-2.8 2,-0.5 -2,-0.3 226,-0.2 -0.326 46.0-106.4 -61.2 148.0 -53.2 2.0 -22.1 5 61 A N + 0 0 95 1,-0.1 -1,-0.1 74,-0.1 224,-0.0 -0.671 36.6 177.7 -81.4 126.5 -52.2 -1.4 -23.5 6 62 A M + 0 0 24 -2,-0.5 2,-2.1 226,-0.1 -1,-0.1 0.302 44.5 116.0-108.7 5.9 -48.8 -1.3 -25.2 7 63 A N + 0 0 132 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.419 46.9 113.3 -78.9 67.4 -48.6 -5.0 -26.0 8 64 A F S S- 0 0 63 -2,-2.1 70,-0.1 1,-0.1 69,-0.1 -0.841 77.5-111.3-130.0 166.4 -48.7 -4.7 -29.8 9 65 A E S S+ 0 0 160 68,-0.3 2,-0.3 -2,-0.3 69,-0.2 0.958 103.3 36.1 -64.3 -49.2 -46.2 -5.5 -32.5 10 66 A K B -b 78 0B 96 67,-2.3 69,-1.4 1,-0.1 40,-0.1 -0.753 64.9-147.3-106.1 151.0 -45.7 -1.8 -33.4 11 67 A L - 0 0 25 38,-0.8 69,-1.9 -2,-0.3 68,-0.3 0.902 66.2 -98.9 -77.3 -44.0 -45.7 1.3 -31.1 12 68 A G E -c 50 0C 0 37,-0.5 39,-2.5 67,-0.2 -1,-0.3 -0.792 35.8 -60.5 146.8 170.3 -47.2 3.2 -34.0 13 69 A K E -c 51 0C 33 67,-0.5 69,-2.0 -2,-0.2 2,-0.5 -0.601 38.5-159.8 -84.0 144.3 -46.7 5.6 -37.0 14 70 A C E -cd 52 82C 0 37,-1.7 39,-2.0 -2,-0.2 2,-0.5 -0.930 2.5-163.0-128.6 108.5 -45.3 9.0 -36.3 15 71 A I E -cd 53 83C 0 67,-2.1 69,-3.6 -2,-0.5 2,-0.6 -0.792 3.9-169.7 -92.3 126.4 -46.0 11.7 -38.9 16 72 A I E -cd 54 84C 0 37,-2.2 39,-2.3 -2,-0.5 2,-0.8 -0.960 4.2-164.1-117.3 113.4 -43.7 14.8 -38.7 17 73 A I E -cd 55 85C 0 67,-3.2 69,-2.7 -2,-0.6 2,-0.8 -0.875 7.4-172.0 -99.6 110.8 -44.8 17.7 -41.0 18 74 A N E -cd 56 86C 2 37,-2.6 39,-1.6 -2,-0.8 2,-0.7 -0.756 3.0-176.5-107.8 86.6 -41.8 20.1 -41.2 19 75 A N + 0 0 1 67,-2.4 3,-0.1 -2,-0.8 37,-0.1 -0.733 21.4 146.4 -87.3 113.6 -42.9 23.3 -43.0 20 76 A K + 0 0 53 -2,-0.7 11,-2.1 1,-0.2 2,-0.4 0.745 58.5 48.2-113.1 -39.7 -39.9 25.6 -43.4 21 77 A N - 0 0 66 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.909 67.4-166.9-111.3 134.4 -40.3 27.4 -46.7 22 78 A F - 0 0 20 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.814 26.8 -95.0-121.2 160.8 -43.5 29.2 -47.7 23 79 A D >>> - 0 0 36 74,-3.2 3,-0.9 -2,-0.3 4,-0.6 -0.328 32.8-120.6 -68.1 152.7 -45.1 30.6 -50.9 24 80 A K G >45S+ 0 0 175 1,-0.2 3,-1.5 2,-0.2 -1,-0.1 0.897 109.8 63.9 -59.5 -44.1 -44.7 34.4 -51.5 25 81 A V G 345S+ 0 0 123 1,-0.3 -1,-0.2 2,-0.1 73,-0.1 0.747 97.4 56.4 -54.1 -28.3 -48.5 34.8 -51.5 26 82 A T G <45S- 0 0 26 -3,-0.9 -1,-0.3 71,-0.3 -2,-0.2 0.757 97.4-140.7 -77.3 -24.8 -48.7 33.7 -47.9 27 83 A G T <<5 + 0 0 67 -3,-1.5 2,-0.4 -4,-0.6 -3,-0.1 0.639 52.1 141.3 73.9 13.5 -46.3 36.4 -46.8 28 84 A M < - 0 0 50 -5,-0.6 -6,-0.3 69,-0.1 -1,-0.3 -0.733 44.0-134.4 -93.7 136.0 -44.7 34.0 -44.3 29 85 A G - 0 0 45 -2,-0.4 -6,-0.1 1,-0.1 -1,-0.0 -0.379 35.2 -76.8 -85.3 165.1 -40.9 34.0 -43.8 30 86 A V - 0 0 61 1,-0.1 2,-1.3 -2,-0.1 -9,-0.2 -0.312 36.3-133.7 -61.4 136.1 -38.6 31.1 -43.6 31 87 A R > - 0 0 0 -11,-2.1 3,-1.9 -3,-0.1 4,-0.2 -0.578 27.1-164.6 -93.2 72.3 -38.6 29.2 -40.3 32 88 A N T 3 S+ 0 0 76 -2,-1.3 439,-0.1 1,-0.3 134,-0.1 -0.258 73.0 29.2 -56.6 139.9 -34.9 28.8 -39.7 33 89 A G T 3> S+ 0 0 10 132,-0.1 4,-1.7 133,-0.1 3,-0.3 0.274 85.3 109.4 92.0 -12.2 -34.0 26.2 -37.1 34 90 A T H <> S+ 0 0 0 -3,-1.9 4,-2.3 1,-0.2 -2,-0.1 0.740 75.8 57.1 -68.7 -21.3 -37.1 24.1 -37.9 35 91 A D H > S+ 0 0 66 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.817 102.2 55.0 -76.9 -30.3 -34.7 21.6 -39.4 36 92 A K H > S+ 0 0 107 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.927 110.8 45.4 -65.0 -44.8 -32.9 21.3 -36.1 37 93 A D H X S+ 0 0 3 -4,-1.7 4,-3.5 1,-0.2 5,-0.3 0.963 109.8 54.0 -62.2 -52.6 -36.2 20.5 -34.4 38 94 A A H X S+ 0 0 7 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.860 111.3 45.3 -51.8 -41.4 -37.3 18.0 -37.1 39 95 A E H X S+ 0 0 120 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.915 114.2 46.6 -71.9 -42.1 -34.1 16.0 -36.7 40 96 A A H X S+ 0 0 36 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.925 115.6 48.0 -64.0 -42.7 -34.1 16.1 -32.8 41 97 A L H X S+ 0 0 1 -4,-3.5 4,-2.4 1,-0.2 5,-0.4 0.913 108.3 55.1 -62.5 -43.2 -37.8 15.1 -33.0 42 98 A F H X S+ 0 0 77 -4,-2.4 4,-1.6 -5,-0.3 -2,-0.2 0.921 111.1 44.0 -57.2 -46.8 -37.0 12.3 -35.5 43 99 A K H X S+ 0 0 110 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.918 113.6 50.3 -66.0 -45.3 -34.4 10.8 -33.2 44 100 A C H X S+ 0 0 9 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.970 115.1 39.7 -58.5 -58.6 -36.6 11.0 -30.1 45 101 A F H X>S+ 0 0 1 -4,-2.4 5,-2.4 1,-0.2 4,-0.9 0.835 114.1 55.8 -63.5 -29.2 -39.7 9.5 -31.4 46 102 A R H ><5S+ 0 0 114 -4,-1.6 3,-0.9 -5,-0.4 -1,-0.2 0.937 108.0 49.2 -65.1 -45.4 -37.6 6.9 -33.3 47 103 A S H 3<5S+ 0 0 83 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.715 103.5 59.6 -64.9 -26.2 -36.0 5.9 -30.0 48 104 A L H 3<5S- 0 0 13 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.767 128.6 -98.2 -73.8 -24.6 -39.4 5.6 -28.3 49 105 A G T <<5S+ 0 0 28 -4,-0.9 -38,-0.8 -3,-0.9 -37,-0.5 0.490 74.3 144.3 119.6 10.1 -40.2 3.0 -30.9 50 106 A F E < -c 12 0C 0 -5,-2.4 2,-1.2 -39,-0.2 -1,-0.3 -0.473 52.4-131.7 -81.5 149.8 -42.2 5.0 -33.5 51 107 A D E -c 13 0C 69 -39,-2.5 -37,-1.7 -2,-0.2 2,-0.3 -0.786 42.4-171.8 -97.9 85.4 -42.0 4.4 -37.3 52 108 A V E -c 14 0C 14 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.606 18.4-175.5 -91.1 142.5 -41.5 8.0 -38.1 53 109 A I E -c 15 0C 77 -39,-2.0 -37,-2.2 -2,-0.3 2,-0.5 -0.987 16.1-142.8-130.3 140.7 -41.6 9.6 -41.6 54 110 A V E -c 16 0C 44 -2,-0.4 2,-0.5 -39,-0.2 -37,-0.2 -0.924 11.1-167.8-114.7 120.0 -40.8 13.3 -42.3 55 111 A Y E -c 17 0C 54 -39,-2.3 -37,-2.6 -2,-0.5 2,-0.3 -0.883 15.3-146.4-104.4 128.9 -42.7 15.3 -44.9 56 112 A N E -c 18 0C 96 -2,-0.5 -37,-0.2 1,-0.2 -39,-0.0 -0.710 60.8 -9.5-103.3 149.7 -41.3 18.7 -45.9 57 113 A D S S- 0 0 45 -39,-1.6 2,-0.3 -2,-0.3 -1,-0.2 0.894 80.5-168.2 33.6 75.0 -42.9 22.0 -47.0 58 114 A C - 0 0 3 -3,-0.2 39,-2.2 37,-0.2 40,-0.2 -0.657 17.3-130.6 -94.5 148.2 -46.4 20.6 -47.4 59 115 A S > - 0 0 31 37,-0.3 4,-2.8 -2,-0.3 5,-0.3 -0.469 33.3-105.0 -85.5 164.6 -49.3 22.3 -49.1 60 116 A C H > S+ 0 0 20 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.885 125.2 49.0 -60.1 -36.7 -52.6 22.4 -47.3 61 117 A A H > S+ 0 0 71 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.897 111.0 51.8 -67.5 -39.5 -54.0 19.8 -49.6 62 118 A K H > S+ 0 0 89 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.939 110.5 45.2 -62.2 -51.0 -50.9 17.7 -49.0 63 119 A M H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.912 114.9 50.5 -59.7 -42.6 -51.1 17.9 -45.1 64 120 A Q H X S+ 0 0 47 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.925 112.5 45.2 -60.9 -46.4 -54.8 17.1 -45.4 65 121 A D H X S+ 0 0 59 -4,-2.8 4,-3.3 2,-0.2 5,-0.3 0.903 110.5 55.0 -65.4 -42.1 -54.2 14.1 -47.7 66 122 A L H X S+ 0 0 14 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.948 113.2 40.4 -56.1 -52.8 -51.3 12.8 -45.5 67 123 A L H X S+ 0 0 1 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.919 116.2 50.4 -64.8 -43.2 -53.5 12.8 -42.4 68 124 A K H X S+ 0 0 85 -4,-2.5 4,-0.9 -5,-0.2 -2,-0.2 0.952 113.2 45.6 -59.3 -50.6 -56.5 11.4 -44.2 69 125 A K H >X S+ 0 0 100 -4,-3.3 3,-1.0 1,-0.2 4,-0.6 0.921 111.3 52.2 -58.5 -46.5 -54.5 8.6 -45.8 70 126 A A H >< S+ 0 0 1 -4,-2.6 3,-0.8 -5,-0.3 -1,-0.2 0.847 106.6 54.0 -61.0 -32.8 -52.8 7.8 -42.5 71 127 A S H 3< S+ 0 0 8 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.726 104.9 56.2 -73.3 -19.9 -56.2 7.5 -40.8 72 128 A E H << S+ 0 0 115 -3,-1.0 -1,-0.2 -4,-0.9 -2,-0.2 0.525 89.1 95.8 -88.9 -7.7 -57.2 5.0 -43.5 73 129 A E S << S- 0 0 91 -3,-0.8 2,-0.7 -4,-0.6 44,-0.2 -0.053 87.3 -95.8 -71.7-178.7 -54.4 2.6 -42.8 74 130 A D + 0 0 107 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.903 39.5 172.1-107.4 110.7 -54.7 -0.5 -40.6 75 131 A H > + 0 0 6 -2,-0.7 3,-2.3 1,-0.2 -1,-0.1 0.171 41.1 119.5-101.8 16.7 -53.5 0.2 -37.0 76 132 A T T 3 S+ 0 0 71 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.837 82.9 38.9 -50.8 -38.5 -54.7 -3.1 -35.7 77 133 A N T 3 S+ 0 0 76 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.3 0.337 101.2 98.6 -96.5 9.1 -51.1 -4.0 -34.7 78 134 A A B < -b 10 0B 2 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.2 -0.742 61.3-152.0 -99.5 143.4 -50.3 -0.5 -33.5 79 135 A A S S- 0 0 1 -69,-1.4 2,-0.3 -2,-0.3 -67,-0.2 0.836 73.9 -32.1 -79.0 -34.8 -50.3 0.7 -29.9 80 136 A C - 0 0 0 -69,-1.9 -67,-0.5 41,-0.2 2,-0.3 -0.933 58.1-109.9-166.3-174.6 -51.1 4.3 -30.8 81 137 A F E - e 0 123C 0 41,-2.2 43,-2.6 -2,-0.3 2,-0.3 -0.960 23.1-171.7-133.6 150.1 -50.6 7.1 -33.3 82 138 A A E -de 14 124C 0 -69,-2.0 -67,-2.1 -2,-0.3 2,-0.4 -0.999 4.3-175.4-145.6 143.8 -48.6 10.3 -33.2 83 139 A C E -de 15 125C 1 41,-2.5 43,-2.5 -2,-0.3 2,-0.5 -0.998 7.6-160.6-140.9 135.1 -48.3 13.4 -35.4 84 140 A I E -de 16 126C 3 -69,-3.6 -67,-3.2 -2,-0.4 2,-0.5 -0.973 4.3-164.1-120.8 122.3 -46.0 16.4 -35.1 85 141 A L E +de 17 127C 4 41,-2.7 43,-2.8 -2,-0.5 2,-0.5 -0.920 7.9 179.6-108.8 121.3 -46.7 19.7 -36.8 86 142 A L E +de 18 128C 1 -69,-2.7 -67,-2.4 -2,-0.5 2,-0.3 -0.963 37.7 95.2-119.6 111.4 -43.9 22.3 -37.2 87 143 A S S S- 0 0 1 41,-2.0 2,-0.2 -2,-0.5 43,-0.2 -0.937 74.6 -63.6-169.5-173.1 -45.0 25.4 -39.0 88 144 A H + 0 0 11 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.557 61.9 165.1 -81.5 158.6 -46.3 29.0 -38.9 89 145 A G E -N 94 0D 4 384,-1.6 43,-0.3 5,-0.2 2,-0.3 -0.998 31.7-151.0-170.1 169.3 -49.8 29.3 -37.4 90 146 A E E > -N 93 0D 100 3,-1.5 3,-3.2 -2,-0.3 41,-0.1 -0.963 59.1 -50.6-144.4 155.4 -52.6 31.3 -36.0 91 147 A E T 3 S- 0 0 74 -2,-0.3 40,-0.1 1,-0.3 41,-0.1 0.074 125.0 -6.8 -28.2 119.9 -55.4 30.5 -33.5 92 148 A N T 3 S+ 0 0 99 1,-0.1 11,-2.2 10,-0.1 12,-0.5 0.305 125.6 75.8 70.2 -8.1 -57.1 27.2 -34.5 93 149 A V E < -NO 90 102D 30 -3,-3.2 -3,-1.5 9,-0.2 2,-0.3 -0.872 58.6-155.3-132.2 165.0 -55.2 27.0 -37.8 94 150 A I E -NO 89 101D 0 7,-2.4 7,-2.8 -2,-0.3 2,-0.3 -0.967 25.3-108.7-137.8 153.7 -51.8 26.1 -39.2 95 151 A Y E - 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