==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-FEB-04 1SHJ . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.A.HARDY,J.LAM,J.T.NGUYEN,T.O'BRIEN,J.A.WELLS . 417 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18153.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 307 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 7.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 1 0.2 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 . 43 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 1 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 3 1 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 . 3 0 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 . 0 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 57 A T 0 0 130 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-164.7 75.3 28.0 15.2 2 58 A Y + 0 0 127 203,-0.1 204,-2.8 2,-0.1 2,-0.3 0.370 360.0 70.2-110.8 4.1 71.6 27.3 15.5 3 59 A Q B S-a 206 0A 79 202,-0.2 2,-0.3 204,-0.0 204,-0.2 -0.902 88.5-104.1-120.1 154.7 70.4 29.6 12.8 4 60 A Y - 0 0 15 202,-2.8 2,-0.5 -2,-0.3 204,-0.3 -0.546 47.0-109.1 -66.9 129.9 70.7 29.6 9.0 5 61 A N - 0 0 99 -2,-0.3 -1,-0.1 1,-0.1 206,-0.1 -0.510 36.2-176.4 -67.9 115.2 73.4 32.1 8.0 6 62 A M + 0 0 25 -2,-0.5 2,-1.4 204,-0.2 -1,-0.1 0.152 43.4 117.8-102.4 18.8 71.5 35.0 6.3 7 63 A N + 0 0 129 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.612 43.2 114.7 -91.4 79.2 74.6 37.0 5.4 8 64 A F S S- 0 0 65 -2,-1.4 70,-0.1 1,-0.2 69,-0.1 -0.900 77.6-103.1-139.8 163.6 74.4 37.0 1.6 9 65 A E S S+ 0 0 163 -2,-0.3 2,-0.2 68,-0.1 69,-0.2 0.983 104.9 17.3 -52.4 -62.6 73.9 39.6 -1.1 10 66 A K B S-b 78 0B 101 67,-1.8 69,-1.1 1,-0.1 70,-0.1 -0.695 71.4-126.6-109.5 160.4 70.2 38.7 -1.7 11 67 A L - 0 0 21 38,-0.8 69,-1.5 1,-0.3 68,-0.6 0.929 68.8-100.1 -63.5 -48.2 67.7 36.7 0.4 12 68 A G - 0 0 0 37,-0.5 39,-2.3 67,-0.2 -1,-0.3 -0.813 41.7 -52.6 146.6 173.8 67.0 34.5 -2.6 13 69 A K E -c 51 0C 35 67,-0.4 69,-1.8 -2,-0.2 2,-0.4 -0.456 39.8-163.0 -75.7 149.8 64.7 33.9 -5.6 14 70 A C E -cd 52 82C 1 37,-1.7 39,-1.9 67,-0.2 2,-0.4 -0.878 2.5-164.6-139.2 107.4 60.9 33.4 -5.1 15 71 A I E -cd 53 83C 2 67,-1.7 69,-2.3 -2,-0.4 2,-0.5 -0.777 1.0-163.7 -89.7 130.7 58.8 31.8 -7.8 16 72 A I E -cd 54 84C 0 37,-2.2 39,-3.0 -2,-0.4 2,-0.6 -0.941 1.8-165.2-113.7 107.5 55.0 32.2 -7.7 17 73 A I E -cd 55 85C 0 67,-2.6 69,-2.2 -2,-0.5 39,-0.2 -0.820 9.4-173.4 -84.9 122.8 53.0 29.8 -9.9 18 74 A N E -cd 56 86C 3 37,-3.0 39,-0.7 -2,-0.6 2,-0.5 -0.320 3.3-177.1-122.1 52.7 49.5 31.3 -10.0 19 75 A N + 0 0 1 67,-1.1 3,-0.1 37,-0.2 76,-0.1 -0.334 22.1 145.4 -61.7 104.7 47.2 28.8 -11.9 20 76 A K + 0 0 44 -2,-0.5 11,-1.7 1,-0.2 2,-0.4 0.800 58.9 48.5-105.6 -50.5 43.7 30.4 -12.2 21 77 A N S S- 0 0 74 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.836 71.0-161.2-101.8 136.5 42.3 29.3 -15.5 22 78 A F - 0 0 25 -2,-0.4 2,-0.2 6,-0.4 75,-0.1 -0.864 27.5 -95.3-121.2 150.0 42.4 25.6 -16.5 23 79 A D > > - 0 0 37 74,-1.7 3,-1.3 -2,-0.3 5,-0.5 -0.440 34.5-122.5 -61.4 126.5 42.1 23.7 -19.7 24 80 A K G > 5S+ 0 0 165 1,-0.3 3,-2.2 2,-0.2 -1,-0.1 0.779 106.2 75.7 -27.6 -45.1 38.5 22.5 -20.4 25 81 A V G 3 5S+ 0 0 121 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.215 93.8 50.1 -64.6 14.0 39.9 18.9 -20.6 26 82 A T G < 5S- 0 0 24 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.360 98.8-132.3-127.1 -6.0 40.3 18.8 -16.7 27 83 A G T < 5 + 0 0 36 -3,-2.2 107,-0.7 -4,-0.2 2,-0.4 0.765 54.8 153.1 51.2 30.9 36.8 19.9 -15.8 28 84 A M < - 0 0 15 -5,-0.5 -6,-0.4 106,-0.2 -1,-0.2 -0.756 36.8-130.1 -97.0 133.3 38.5 22.4 -13.4 29 85 A G - 0 0 37 103,-0.5 2,-0.5 -2,-0.4 -1,-0.1 -0.215 30.6 -83.3 -81.4 166.0 36.8 25.6 -12.4 30 86 A V - 0 0 77 1,-0.1 2,-2.1 -9,-0.1 -9,-0.2 -0.567 37.2-138.9 -67.9 115.2 38.0 29.3 -12.2 31 87 A R > - 0 0 17 -11,-1.7 3,-1.8 -2,-0.5 4,-0.3 -0.535 25.5-157.6 -77.0 76.2 39.9 29.8 -8.9 32 88 A N T 3 S+ 0 0 136 -2,-2.1 -3,-0.0 1,-0.2 0, 0.0 -0.314 72.4 23.8 -59.3 134.9 38.4 33.2 -8.2 33 89 A G T 3> S+ 0 0 22 123,-0.1 4,-2.8 124,-0.0 -1,-0.2 0.225 82.5 112.0 92.1 -14.4 40.5 35.3 -5.8 34 90 A T H <> S+ 0 0 1 -3,-1.8 4,-2.9 2,-0.2 -2,-0.1 0.742 80.4 56.4 -59.5 -21.2 43.8 33.5 -6.6 35 91 A D H > S+ 0 0 73 -4,-0.3 4,-2.4 2,-0.2 5,-0.2 0.927 105.5 46.3 -75.3 -48.0 44.6 36.8 -8.1 36 92 A K H > S+ 0 0 122 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.903 116.3 50.2 -54.4 -40.6 43.9 38.7 -4.9 37 93 A D H X S+ 0 0 7 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.981 110.3 45.5 -59.8 -60.8 46.1 35.9 -3.3 38 94 A A H X S+ 0 0 5 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.820 112.7 51.2 -59.7 -35.6 49.0 36.1 -5.6 39 95 A E H X S+ 0 0 141 -4,-2.4 4,-2.4 2,-0.2 3,-0.3 0.993 110.2 48.9 -62.2 -57.3 49.2 39.9 -5.4 40 96 A A H X S+ 0 0 36 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.880 113.9 48.0 -44.0 -46.5 49.1 39.7 -1.6 41 97 A L H X S+ 0 0 1 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.865 109.3 51.4 -68.1 -41.2 51.9 37.1 -1.8 42 98 A F H X S+ 0 0 81 -4,-2.4 4,-2.4 -3,-0.3 5,-0.3 0.958 114.2 43.5 -58.2 -54.1 54.1 39.1 -4.2 43 99 A K H X S+ 0 0 141 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.902 116.8 47.5 -59.8 -44.7 54.0 42.2 -2.1 44 100 A C H X S+ 0 0 0 -4,-2.3 4,-1.4 -5,-0.3 -1,-0.2 0.928 117.0 39.8 -64.4 -49.6 54.5 40.3 1.1 45 101 A F H X>S+ 0 0 1 -4,-2.8 5,-2.2 2,-0.2 4,-1.3 0.797 114.1 52.8 -74.5 -31.4 57.5 38.2 -0.1 46 102 A R H <5S+ 0 0 121 -4,-2.4 3,-0.2 -5,-0.3 -1,-0.2 0.907 106.9 55.1 -69.0 -41.9 59.1 41.0 -2.0 47 103 A S H <5S+ 0 0 60 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.873 102.2 55.6 -55.1 -40.9 58.9 43.1 1.2 48 104 A L H <5S- 0 0 13 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.887 131.1 -96.9 -59.8 -37.0 60.8 40.3 3.0 49 105 A G T <5S+ 0 0 28 -4,-1.3 -38,-0.8 -3,-0.2 -37,-0.5 0.474 74.4 143.6 131.6 16.0 63.5 40.7 0.4 50 106 A F < - 0 0 0 -5,-2.2 2,-1.5 -39,-0.2 -37,-0.2 -0.488 56.7-122.1 -85.0 151.9 62.8 38.0 -2.2 51 107 A D E -c 13 0C 68 -39,-2.3 -37,-1.7 -2,-0.2 2,-0.3 -0.684 44.5-165.7 -88.0 83.1 63.3 38.4 -6.0 52 108 A V E +c 14 0C 15 -2,-1.5 2,-0.4 -39,-0.2 -37,-0.2 -0.533 18.7 175.2 -80.9 133.6 59.7 37.6 -6.7 53 109 A I E -c 15 0C 66 -39,-1.9 -37,-2.2 -2,-0.3 2,-0.4 -0.989 17.7-148.2-133.4 129.2 58.5 36.7 -10.2 54 110 A V E -c 16 0C 48 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.778 9.8-168.9-100.4 140.5 54.9 35.6 -10.9 55 111 A Y E -c 17 0C 46 -39,-3.0 -37,-3.0 -2,-0.4 3,-0.2 -0.995 12.8-149.3-128.5 134.9 53.9 33.1 -13.6 56 112 A N E -c 18 0C 92 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.668 61.0 -4.8-110.3 159.2 50.3 32.6 -14.6 57 113 A D S S- 0 0 46 -39,-0.7 -1,-0.2 -2,-0.2 2,-0.2 0.782 83.4-167.4 31.1 55.3 48.1 29.7 -15.9 58 114 A C - 0 0 2 -3,-0.2 39,-2.9 39,-0.1 -1,-0.2 -0.470 17.7-131.4 -78.4 138.8 51.1 27.5 -16.3 59 115 A S > - 0 0 35 37,-0.3 4,-2.7 38,-0.2 5,-0.2 -0.439 33.0-104.3 -75.6 162.2 51.2 24.3 -18.1 60 116 A C H > S+ 0 0 17 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.861 124.2 46.1 -59.8 -41.8 52.8 21.2 -16.4 61 117 A A H > S+ 0 0 71 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.796 109.9 55.5 -73.0 -29.3 56.0 21.4 -18.4 62 118 A K H > S+ 0 0 104 2,-0.2 4,-3.2 1,-0.2 -2,-0.2 0.949 109.1 47.4 -60.2 -50.3 56.1 25.2 -17.8 63 119 A M H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.869 115.6 45.5 -58.1 -39.0 55.9 24.4 -14.0 64 120 A Q H X S+ 0 0 41 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.870 115.1 45.7 -76.2 -37.7 58.7 21.8 -14.5 65 121 A D H X S+ 0 0 63 -4,-2.6 4,-3.6 2,-0.2 5,-0.3 0.964 109.5 55.0 -68.4 -53.6 60.9 24.0 -16.6 66 122 A L H X S+ 0 0 19 -4,-3.2 4,-2.7 1,-0.2 -2,-0.2 0.934 115.1 40.5 -36.9 -60.7 60.5 27.0 -14.4 67 123 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.2 -1,-0.2 0.848 114.8 49.2 -68.1 -37.2 61.7 24.9 -11.5 68 124 A K H X S+ 0 0 77 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.919 113.1 48.6 -66.7 -42.0 64.5 23.1 -13.3 69 125 A K H X S+ 0 0 115 -4,-3.6 4,-1.2 2,-0.2 -2,-0.2 0.954 110.4 51.9 -59.6 -51.1 65.8 26.4 -14.7 70 126 A A H >< S+ 0 0 2 -4,-2.7 3,-1.2 -5,-0.3 -2,-0.2 0.937 110.0 48.1 -47.5 -56.4 65.7 27.9 -11.2 71 127 A S H 3< S+ 0 0 6 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.859 108.7 55.2 -54.1 -38.3 67.7 24.9 -9.8 72 128 A E H 3< S+ 0 0 129 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.690 89.2 99.2 -73.4 -18.8 70.2 25.3 -12.6 73 129 A E S << S- 0 0 81 -3,-1.2 2,-0.6 -4,-1.2 44,-0.2 -0.202 87.3-101.6 -61.9 156.0 70.8 29.0 -11.7 74 130 A D + 0 0 108 1,-0.1 3,-0.3 43,-0.1 -1,-0.1 -0.760 38.1 179.8 -84.9 122.1 73.9 30.0 -9.6 75 131 A H > + 0 0 8 -2,-0.6 3,-1.7 1,-0.2 -1,-0.1 0.091 39.0 121.6-112.7 23.3 72.8 30.6 -6.1 76 132 A T T 3 S+ 0 0 75 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.774 82.2 41.0 -58.7 -32.0 76.1 31.5 -4.4 77 133 A N T 3 S+ 0 0 65 -3,-0.3 -67,-1.8 -69,-0.1 2,-0.4 0.344 97.0 100.2 -99.3 6.9 74.9 34.9 -3.3 78 134 A A B < -b 10 0B 2 -3,-1.7 -66,-0.2 -69,-0.2 -67,-0.2 -0.743 57.9-157.3 -95.8 139.0 71.5 33.7 -2.2 79 135 A A S S- 0 0 3 -69,-1.1 2,-0.3 -68,-0.6 -67,-0.2 0.709 74.6 -28.5 -82.0 -24.0 70.6 33.0 1.4 80 136 A C - 0 0 0 -69,-1.5 -67,-0.4 41,-0.2 2,-0.3 -0.951 59.6-111.6-173.0-178.1 67.8 30.6 0.4 81 137 A F E - e 0 123C 0 41,-2.3 43,-3.1 -2,-0.3 2,-0.4 -0.979 21.4-167.4-136.5 147.9 65.1 29.7 -2.2 82 138 A A E -de 14 124C 0 -69,-1.8 -67,-1.7 -2,-0.3 2,-0.4 -0.964 6.1-177.1-146.7 123.6 61.3 29.9 -2.1 83 139 A C E -de 15 125C 0 41,-3.3 43,-2.6 -2,-0.4 2,-0.4 -0.922 6.8-166.6-117.0 142.8 58.5 28.5 -4.4 84 140 A I E -de 16 126C 3 -69,-2.3 -67,-2.6 -2,-0.4 2,-0.5 -0.999 3.6-162.1-131.7 128.3 54.8 29.2 -3.9 85 141 A L E -de 17 127C 2 41,-3.0 43,-2.6 -2,-0.4 2,-0.5 -0.950 7.8-176.8-115.8 125.3 52.1 27.2 -5.7 86 142 A L E +de 18 128C 1 -69,-2.2 -67,-1.1 -2,-0.5 2,-0.3 -0.990 40.9 87.7-120.4 124.3 48.5 28.3 -6.1 87 143 A S E S- e 0 129C 1 41,-2.0 43,-2.3 -2,-0.5 2,-0.4 -0.965 77.6 -51.4-179.6-177.8 46.2 25.8 -7.9 88 144 A H E + e 0 130C 13 7,-0.3 7,-2.9 -2,-0.3 2,-0.3 -0.797 57.9 176.6 -84.4 136.1 43.9 22.9 -7.8 89 145 A G B +N 94 0D 0 41,-3.5 5,-0.2 -2,-0.4 43,-0.0 -0.997 21.7 177.2-148.0 140.2 45.5 20.0 -6.0 90 146 A E - 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