==== 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 23-OCT-06 2NN3 . COMPND 2 MOLECULE: CASPASE-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SPODOPTERA FRUGIPERDA; . AUTHOR A.J.FISHER,L.NI . 495 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23950.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 320 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 6.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 55 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 19.6 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 2 0 0 0 0 0 0 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 1 3 1 0 3 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 . 0 6 1 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 . 2 2 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 46 C V 0 0 173 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -95.2 8.6 24.9 -17.5 2 47 C D - 0 0 96 1,-0.1 3,-0.4 0, 0.0 0, 0.0 -0.958 360.0-133.0-153.8 161.1 9.0 28.5 -16.1 3 48 C R S S+ 0 0 109 -2,-0.3 2,-0.2 1,-0.2 -1,-0.1 0.635 117.6 54.1 -83.2 -26.0 11.0 31.7 -15.8 4 49 C N S S+ 0 0 94 -3,-0.1 -1,-0.2 456,-0.0 453,-0.0 -0.427 82.4 146.2-102.8 52.5 10.0 31.2 -12.1 5 50 C A - 0 0 7 -3,-0.4 228,-0.1 -2,-0.2 0, 0.0 -0.691 52.9-133.2 -88.6 140.9 11.3 27.7 -11.8 6 51 C P S S+ 0 0 64 0, 0.0 227,-2.9 0, 0.0 2,-0.3 0.740 83.1 53.0 -61.1 -26.6 12.9 26.4 -8.5 7 52 C Y B S-a 233 0A 135 225,-0.2 2,-0.4 227,-0.1 227,-0.2 -0.762 78.8-116.3-119.7 159.3 15.9 24.9 -10.2 8 53 C Y - 0 0 16 225,-1.7 2,-1.1 -2,-0.3 227,-0.3 -0.747 44.1-107.3 -83.3 136.5 18.8 25.6 -12.6 9 54 C N - 0 0 102 -2,-0.4 2,-0.8 1,-0.1 3,-0.1 -0.517 43.7-178.7 -66.2 96.0 18.6 23.6 -15.8 10 55 C M + 0 0 18 -2,-1.1 -1,-0.1 1,-0.2 72,-0.1 -0.605 50.9 71.3-107.1 71.8 21.5 21.2 -15.1 11 56 C N + 0 0 129 -2,-0.8 2,-0.3 3,-0.1 -1,-0.2 -0.080 46.4 136.1-175.2 76.5 21.8 19.0 -18.2 12 57 C H S S- 0 0 45 2,-0.5 70,-0.2 68,-0.1 68,-0.1 -0.787 78.9 -75.6-107.4 162.7 23.0 20.4 -21.5 13 58 C K S S+ 0 0 161 -2,-0.3 2,-0.3 68,-0.1 68,-0.1 0.699 118.8 18.2 -20.7 -52.5 25.5 18.4 -23.6 14 59 C H B S-b 81 0B 114 66,-2.3 68,-0.8 1,-0.1 -2,-0.5 -0.867 70.3-131.0-129.1 160.9 28.3 19.3 -21.2 15 60 C R - 0 0 32 37,-0.8 68,-2.1 -2,-0.3 67,-1.1 0.934 58.0-102.4 -76.4 -50.6 28.5 20.6 -17.6 16 61 C G - 0 0 8 36,-0.5 38,-1.6 65,-0.2 2,-0.3 -0.715 39.0 -62.2 138.0 166.9 30.9 23.5 -18.1 17 62 C M E -c 54 0C 48 66,-0.4 68,-2.3 -2,-0.2 2,-0.5 -0.649 32.5-163.9 -86.2 133.3 34.6 24.4 -17.6 18 63 C A E -cd 55 85C 0 36,-1.0 38,-1.5 -2,-0.3 2,-0.5 -0.990 13.5-171.2-106.3 128.6 36.1 24.5 -14.2 19 64 C I E -cd 56 86C 1 66,-1.7 68,-2.2 -2,-0.5 2,-0.6 -0.986 5.0-157.9-124.5 124.6 39.4 26.3 -14.4 20 65 C I E -cd 57 87C 0 36,-3.2 38,-2.9 -2,-0.5 2,-0.7 -0.885 7.8-159.1-112.0 120.3 41.7 26.3 -11.4 21 66 C F E -cd 58 88C 0 66,-3.3 68,-3.1 -2,-0.6 2,-0.5 -0.893 20.1-171.0 -99.9 118.8 44.3 28.9 -10.7 22 67 C N E -cd 59 89C 4 36,-2.3 38,-3.0 -2,-0.7 2,-0.6 -0.923 8.8-170.4-120.4 114.8 46.8 27.4 -8.3 23 68 C H + 0 0 0 66,-2.5 3,-0.1 -2,-0.5 75,-0.0 -0.889 25.9 144.4-114.2 122.0 49.7 29.3 -6.6 24 69 C E + 0 0 40 -2,-0.6 10,-4.0 1,-0.3 2,-0.3 0.712 69.8 42.1-112.2 -41.2 52.5 27.6 -4.6 25 70 C H - 0 0 94 8,-0.2 2,-0.5 2,-0.0 -1,-0.3 -0.877 65.4-155.7-118.2 146.0 55.5 29.8 -5.3 26 71 C F - 0 0 23 -2,-0.3 2,-1.9 5,-0.3 5,-0.2 -0.960 19.5-150.1-129.6 119.2 55.8 33.6 -5.6 27 72 C D S S+ 0 0 121 73,-1.7 2,-0.5 -2,-0.5 73,-0.1 -0.098 74.9 105.5 -71.5 41.4 58.3 35.8 -7.5 28 73 C I S > S- 0 0 26 -2,-1.9 3,-1.9 3,-0.2 -2,-0.1 -0.973 81.9-113.3-130.7 109.0 57.7 38.3 -4.7 29 74 C H T 3 S+ 0 0 169 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.096 93.9 5.3 -37.2 127.7 60.5 38.6 -2.1 30 75 C S T 3 S+ 0 0 109 1,-0.2 2,-0.8 -4,-0.1 -1,-0.2 0.481 84.9 128.3 74.2 4.4 59.5 37.4 1.3 31 76 C L < - 0 0 35 -3,-1.9 -5,-0.3 -5,-0.2 -3,-0.2 -0.874 66.2-120.9 -85.2 110.1 56.0 36.0 0.5 32 77 C K - 0 0 173 -2,-0.8 2,-0.0 1,-0.1 -3,-0.0 -0.153 28.4-101.1 -54.2 144.6 56.3 32.5 2.1 33 78 C S - 0 0 57 1,-0.1 2,-0.9 -8,-0.1 -8,-0.2 -0.307 29.0-122.8 -65.1 147.7 55.8 29.6 -0.3 34 79 C R > - 0 0 26 -10,-4.0 3,-1.0 57,-0.0 2,-0.4 -0.777 30.0-160.0 -97.4 98.4 52.4 27.8 -0.2 35 80 C T T 3 + 0 0 69 -2,-0.9 137,-0.3 1,-0.2 -11,-0.0 -0.622 69.5 8.9 -88.9 131.7 53.1 24.1 0.5 36 81 C G T 3> S+ 0 0 10 -2,-0.4 136,-1.1 135,-0.2 4,-1.1 0.763 78.2 129.3 73.6 23.4 50.5 21.4 -0.3 37 82 C T H <> S+ 0 0 3 -3,-1.0 4,-2.5 1,-0.2 -2,-0.1 0.700 72.5 64.2 -65.3 -24.0 48.4 23.9 -2.2 38 83 C N H > S+ 0 0 82 2,-0.2 4,-2.5 -4,-0.2 5,-0.2 0.760 93.7 56.5 -71.7 -31.6 48.8 21.0 -4.7 39 84 C V H > S+ 0 0 44 2,-0.2 4,-2.5 3,-0.2 5,-0.2 0.981 111.0 43.1 -61.7 -57.2 46.9 18.6 -2.4 40 85 C D H X S+ 0 0 5 -4,-1.1 4,-3.0 1,-0.2 5,-0.2 0.959 117.2 47.8 -50.9 -55.6 43.9 21.0 -2.4 41 86 C S H X S+ 0 0 7 -4,-2.5 4,-3.4 1,-0.2 -1,-0.2 0.889 114.8 42.7 -52.4 -52.5 44.2 21.6 -6.1 42 87 C D H X S+ 0 0 59 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.784 114.1 53.6 -71.1 -26.4 44.5 17.9 -7.2 43 88 C N H X S+ 0 0 16 -4,-2.5 4,-1.8 -5,-0.2 -2,-0.2 0.951 113.1 42.4 -69.4 -48.8 41.8 17.0 -4.7 44 89 C L H X S+ 0 0 3 -4,-3.0 4,-2.3 -5,-0.2 5,-0.3 0.949 111.8 53.5 -59.4 -50.8 39.5 19.6 -6.3 45 90 C S H X S+ 0 0 36 -4,-3.4 4,-1.6 -5,-0.2 -2,-0.2 0.949 107.2 55.3 -52.0 -51.0 40.5 18.7 -9.8 46 91 C K H >X S+ 0 0 116 -4,-1.9 4,-1.3 1,-0.2 3,-0.8 0.925 111.2 39.8 -38.4 -69.5 39.6 15.1 -9.0 47 92 C V H 3X S+ 0 0 2 -4,-1.8 4,-1.2 1,-0.2 -1,-0.2 0.873 108.5 59.8 -61.5 -40.2 36.0 15.6 -7.8 48 93 C L H 3<>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 4,-0.3 0.821 102.7 55.0 -63.3 -28.6 35.0 18.2 -10.4 49 94 C K H X<5S+ 0 0 58 -4,-1.6 3,-2.4 -3,-0.8 -1,-0.2 0.961 105.2 51.1 -61.1 -51.0 35.8 15.7 -13.2 50 95 C T H 3<5S+ 0 0 108 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.2 0.661 107.3 55.1 -66.4 -18.2 33.4 13.1 -11.6 51 96 C L T 3<5S- 0 0 18 -4,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.532 125.7-105.9 -87.7 -9.7 30.8 15.9 -11.6 52 97 C G T < 5S+ 0 0 44 -3,-2.4 -37,-0.8 1,-0.3 -36,-0.5 0.426 70.4 140.9 105.1 1.0 31.3 16.3 -15.3 53 98 C F < - 0 0 7 -5,-2.5 2,-1.1 -38,-0.2 -1,-0.3 -0.499 55.5-126.7 -74.0 146.3 33.3 19.6 -15.5 54 99 C K E -c 17 0C 144 -38,-1.6 -36,-1.0 -2,-0.2 2,-0.1 -0.821 40.7-157.2 -90.8 98.9 36.2 19.9 -18.1 55 100 C V E -c 18 0C 17 -2,-1.1 2,-0.4 -38,-0.2 -36,-0.2 -0.431 18.5-172.5 -85.6 146.9 38.8 20.9 -15.5 56 101 C T E -c 19 0C 49 -38,-1.5 -36,-3.2 -2,-0.1 2,-0.5 -0.962 8.6-157.0-138.4 125.4 42.0 22.8 -16.3 57 102 C V E -c 20 0C 53 -2,-0.4 -36,-0.2 -38,-0.2 -38,-0.0 -0.870 5.4-169.4-100.6 130.0 44.7 23.4 -13.7 58 103 C F E -c 21 0C 36 -38,-2.9 -36,-2.3 -2,-0.5 2,-0.4 -0.945 13.3-152.6-116.2 108.6 47.0 26.4 -14.3 59 104 C P E -c 22 0C 82 0, 0.0 -36,-0.2 0, 0.0 -38,-0.1 -0.694 62.8 -19.3 -85.5 128.0 49.9 26.3 -11.9 60 105 C N S S- 0 0 36 -38,-3.0 2,-0.2 -2,-0.4 -37,-0.1 0.812 76.1-177.4 55.2 56.1 51.7 29.6 -10.9 61 106 C L - 0 0 20 -3,-0.4 39,-2.3 1,-0.1 40,-0.3 -0.556 30.8-111.3 -88.0 147.2 50.7 32.1 -13.6 62 107 C K >> - 0 0 97 -2,-0.2 4,-1.4 37,-0.2 3,-0.9 -0.453 39.2-107.6 -68.2 147.5 51.9 35.7 -13.8 63 108 C S H 3> S+ 0 0 24 1,-0.3 4,-1.4 2,-0.2 3,-0.1 0.842 117.9 53.7 -49.5 -44.5 49.0 38.1 -13.1 64 109 C E H 3> S+ 0 0 169 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.860 105.6 54.3 -61.7 -37.3 48.7 39.3 -16.7 65 110 C E H <> S+ 0 0 57 -3,-0.9 4,-2.5 2,-0.2 -1,-0.2 0.869 101.5 56.8 -65.5 -41.7 48.3 35.6 -18.0 66 111 C I H X S+ 0 0 5 -4,-1.4 4,-3.1 1,-0.2 5,-0.3 0.931 107.3 50.3 -54.6 -46.4 45.4 34.7 -15.7 67 112 C N H X S+ 0 0 48 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.826 108.3 53.9 -60.7 -33.2 43.5 37.7 -17.1 68 113 C K H X S+ 0 0 115 -4,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.944 115.2 37.3 -70.3 -44.6 44.3 36.4 -20.6 69 114 C F H X S+ 0 0 56 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.969 116.3 51.1 -70.4 -51.4 42.9 32.9 -19.9 70 115 C I H X S+ 0 0 1 -4,-3.1 4,-2.8 1,-0.2 3,-0.3 0.914 116.5 43.2 -47.7 -49.3 40.0 34.0 -17.8 71 116 C Q H X S+ 0 0 83 -4,-1.8 4,-0.6 -5,-0.3 -1,-0.2 0.905 111.6 51.8 -65.1 -47.5 39.1 36.4 -20.6 72 117 C Q H < S+ 0 0 101 -4,-2.5 -1,-0.3 2,-0.2 -2,-0.2 0.634 111.4 50.4 -67.0 -14.7 39.7 34.0 -23.4 73 118 C T H < S+ 0 0 9 -4,-1.7 3,-0.4 -3,-0.3 -2,-0.2 0.914 104.2 56.7 -77.4 -56.7 37.4 31.7 -21.4 74 119 C A H < S+ 0 0 9 -4,-2.8 -2,-0.2 1,-0.3 2,-0.2 0.544 99.9 64.2 -49.3 -12.5 34.8 34.4 -21.2 75 120 C E S < S+ 0 0 85 -4,-0.6 2,-0.3 -5,-0.1 -1,-0.3 -0.442 84.1 99.9-112.9 54.4 34.8 34.6 -25.0 76 121 C M S S- 0 0 84 -3,-0.4 2,-1.7 -2,-0.2 44,-0.2 -0.937 83.8 -96.7-135.8 161.3 33.4 31.1 -25.8 77 122 C D > + 0 0 130 -2,-0.3 3,-0.7 1,-0.2 -2,-0.1 -0.560 42.1 171.3 -79.6 83.2 30.1 29.6 -26.8 78 123 C H G > + 0 0 8 -2,-1.7 3,-2.6 1,-0.2 -1,-0.2 0.350 44.4 113.0 -75.2 10.0 28.9 28.3 -23.4 79 124 C S G 3 S+ 0 0 48 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.736 75.9 47.0 -56.9 -32.0 25.6 27.5 -25.0 80 125 C D G < S+ 0 0 68 -3,-0.7 -66,-2.3 -68,-0.1 2,-0.3 0.323 99.9 98.6 -88.3 5.6 26.1 23.7 -24.5 81 126 C A B < -b 14 0B 8 -3,-2.6 -66,-0.2 39,-0.2 -65,-0.2 -0.745 60.8-154.5-104.4 143.1 27.2 24.3 -20.9 82 127 C D S S- 0 0 4 -67,-1.1 2,-0.3 -68,-0.8 -66,-0.2 0.734 73.4 -44.7 -78.6 -29.2 25.2 24.1 -17.6 83 128 C C - 0 0 0 -68,-2.1 -66,-0.4 41,-0.2 2,-0.3 -0.874 56.0 -98.1-169.7-152.7 27.5 26.5 -15.7 84 129 C L E - e 0 126C 0 41,-0.8 43,-3.2 -2,-0.3 2,-0.4 -0.969 18.9-165.5-155.9 137.4 31.0 27.7 -14.9 85 130 C L E -de 18 127C 1 -68,-2.3 -66,-1.7 -2,-0.3 2,-0.4 -0.981 5.3-179.5-127.1 140.0 33.4 27.2 -12.1 86 131 C V E -de 19 128C 0 41,-1.9 43,-2.5 -2,-0.4 2,-0.4 -0.990 7.3-172.6-135.6 124.6 36.6 29.2 -11.3 87 132 C A E -de 20 129C 0 -68,-2.2 -66,-3.3 -2,-0.4 2,-0.4 -0.949 3.4-169.6-120.0 145.3 38.7 28.3 -8.4 88 133 C V E -de 21 130C 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.998 3.0-172.3-133.4 129.4 41.7 30.3 -7.1 89 134 C L E +de 22 131C 0 -68,-3.1 -66,-2.5 -2,-0.4 2,-0.3 -0.976 38.3 98.3-123.0 119.2 44.2 29.1 -4.5 90 135 C T E - e 0 132C 0 41,-2.9 43,-1.0 -2,-0.5 2,-0.3 -0.908 63.5 -62.9-171.6-168.2 46.7 31.6 -3.3 91 136 C A E + e 0 133C 4 -2,-0.3 7,-1.9 41,-0.2 2,-0.2 -0.719 68.0 66.9-103.2 155.6 47.9 34.1 -0.8 92 137 C G E -N 97 0D 5 41,-1.4 5,-0.2 -2,-0.3 2,-0.1 -0.752 68.5 -59.0 137.8-174.8 46.3 37.4 0.3 93 138 C E E > -N 96 0D 110 3,-1.2 3,-0.6 -2,-0.2 66,-0.1 -0.276 59.7 -87.4 -91.3-179.4 43.5 39.2 2.0 94 139 C L T 3 S+ 0 0 26 1,-0.2 51,-0.1 -2,-0.1 3,-0.1 0.774 129.0 32.4 -55.1 -31.3 39.7 39.3 1.3 95 140 C G T 3 S+ 0 0 5 1,-0.2 2,-0.2 49,-0.1 -1,-0.2 0.153 114.4 51.9-125.8 17.5 40.4 42.1 -1.2 96 141 C M E < -N 93 0D 51 -3,-0.6 -3,-1.2 9,-0.1 2,-0.3 -0.804 63.1-167.7-147.2 114.3 43.8 41.6 -2.8 97 142 C L E -NO 92 104D 0 7,-2.6 7,-2.2 -2,-0.2 2,-0.3 -0.738 16.1-128.7 -96.8 148.5 44.8 38.2 -4.4 98 143 C Y E - 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