==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/DE NOVO PROTEIN 19-FEB-13 4JB8 . COMPND 2 MOLECULE: CASPASE-7 SUBUNIT P20; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.FLUETSCH,M.A.SEEGER,M.G.GRUETTER . 393 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18036.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 276 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 4.6 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 . 5 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 29 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 123 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.5 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 0 1 3 4 1 1 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 2 1 1 0 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 . 1 2 0 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 . 1 1 0 0 1 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 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 54 A R 0 0 163 0, 0.0 5,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 87.2 -0.9 28.2 -34.3 2 55 A V > - 0 0 75 1,-0.1 3,-3.0 3,-0.0 4,-0.1 -0.860 360.0-139.2 -94.7 111.4 -1.1 28.3 -38.1 3 56 A P G > S+ 0 0 106 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.623 96.6 67.1 -46.4 -30.7 -4.7 27.0 -39.0 4 57 A T G 3 S+ 0 0 103 1,-0.3 4,-0.1 227,-0.0 -2,-0.0 0.695 105.0 47.0 -62.9 -18.8 -3.5 24.9 -42.0 5 58 A Y G < S+ 0 0 141 -3,-3.0 227,-2.8 226,-0.1 2,-0.3 0.284 99.7 79.4-112.0 9.3 -1.7 22.7 -39.5 6 59 A Q B < S-a 232 0A 24 -3,-1.4 227,-0.2 225,-0.2 2,-0.1 -0.904 85.9-103.8-115.5 146.5 -4.5 22.2 -36.9 7 60 A Y - 0 0 15 225,-2.8 2,-0.3 -2,-0.3 227,-0.3 -0.418 48.0-102.2 -58.4 139.3 -7.5 19.9 -36.9 8 61 A N + 0 0 99 1,-0.1 -1,-0.1 -4,-0.1 -4,-0.0 -0.542 42.6 175.3 -65.5 125.4 -10.6 21.8 -37.8 9 62 A M + 0 0 30 -2,-0.3 2,-2.1 1,-0.1 -1,-0.1 0.281 44.4 112.1-117.6 6.3 -12.6 22.4 -34.5 10 63 A N + 0 0 144 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.491 49.1 123.4 -80.4 69.7 -15.3 24.5 -36.0 11 64 A F S S- 0 0 62 -2,-2.1 70,-0.1 1,-0.1 71,-0.1 -0.856 76.8-107.0-124.3 161.9 -18.0 21.9 -35.5 12 65 A E S S+ 0 0 115 -2,-0.3 2,-0.3 68,-0.2 69,-0.2 0.883 102.6 14.3 -55.2 -41.8 -21.3 22.1 -33.6 13 66 A K B -b 81 0B 48 67,-2.2 69,-1.8 1,-0.1 70,-0.2 -0.953 67.7-128.1-136.9 153.3 -19.9 19.9 -30.8 14 67 A L - 0 0 24 38,-0.6 69,-2.0 -2,-0.3 68,-0.3 0.942 64.8-118.5 -63.7 -47.1 -16.5 18.7 -29.6 15 68 A G E -c 53 0C 0 37,-0.6 39,-2.5 67,-0.2 2,-0.2 -0.799 33.0 -39.8 138.3-178.3 -17.8 15.1 -29.5 16 69 A K E -c 54 0C 11 67,-0.4 69,-2.4 -2,-0.2 2,-0.4 -0.590 36.2-165.4 -82.8 142.0 -18.5 12.0 -27.5 17 70 A C E -cd 55 85C 0 37,-2.2 39,-2.7 -2,-0.2 2,-0.5 -0.954 8.9-163.6-126.9 110.6 -16.2 10.8 -24.7 18 71 A I E -cd 56 86C 2 67,-2.2 69,-3.2 -2,-0.4 2,-0.5 -0.812 2.2-165.8 -93.9 129.2 -16.9 7.2 -23.6 19 72 A I E -cd 57 87C 0 37,-2.8 39,-2.7 -2,-0.5 2,-0.7 -0.967 7.2-161.4-116.1 125.5 -15.4 6.0 -20.3 20 73 A I E -cd 58 88C 1 67,-2.9 69,-2.5 -2,-0.5 2,-0.8 -0.933 10.5-168.9-101.9 113.0 -15.3 2.3 -19.4 21 74 A N E -cd 59 89C 2 37,-2.9 39,-2.6 -2,-0.7 2,-0.8 -0.809 5.0-177.2-108.4 92.3 -14.9 2.1 -15.6 22 75 A N + 0 0 1 67,-2.5 3,-0.1 -2,-0.8 76,-0.1 -0.806 23.6 141.6 -97.2 108.9 -14.1 -1.5 -14.6 23 76 A K + 0 0 45 -2,-0.8 11,-1.6 1,-0.2 2,-0.4 0.765 60.6 49.9-109.8 -47.1 -13.8 -1.9 -10.8 24 77 A N - 0 0 76 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.848 67.4-169.1-106.6 135.2 -15.3 -5.2 -10.0 25 78 A F - 0 0 25 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.888 30.7 -93.4-125.6 151.4 -14.4 -8.4 -11.8 26 79 A D >>> - 0 0 40 74,-3.4 3,-1.6 -2,-0.3 4,-0.6 -0.379 35.6-120.9 -61.9 136.8 -15.8 -11.9 -12.0 27 80 A K G >45S+ 0 0 167 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.721 109.8 67.2 -48.6 -27.9 -14.1 -14.3 -9.5 28 81 A V G 345S+ 0 0 111 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.871 93.1 56.9 -65.3 -38.0 -13.1 -16.5 -12.5 29 82 A T G <45S- 0 0 24 -3,-1.6 -1,-0.2 71,-0.3 -2,-0.2 0.737 98.8-141.3 -63.5 -23.5 -10.7 -13.8 -13.8 30 83 A G T <<5 + 0 0 65 -3,-0.6 2,-0.3 -4,-0.6 -3,-0.1 0.656 53.2 140.8 67.3 16.9 -9.0 -14.0 -10.4 31 84 A M < - 0 0 55 -5,-0.6 -6,-0.3 1,-0.1 -1,-0.3 -0.720 46.0-128.5 -95.5 141.6 -8.6 -10.2 -10.6 32 85 A G - 0 0 45 -2,-0.3 -1,-0.1 1,-0.2 59,-0.1 -0.251 34.0 -79.1 -82.9 169.1 -9.0 -8.0 -7.6 33 86 A V - 0 0 68 1,-0.1 2,-1.0 -9,-0.1 -9,-0.2 -0.384 38.2-130.8 -62.3 142.5 -11.1 -4.9 -7.0 34 87 A R > - 0 0 3 -11,-1.6 3,-2.1 -3,-0.1 4,-0.2 -0.595 27.5-163.2 -98.1 70.7 -9.6 -1.7 -8.5 35 88 A N T 3 S+ 0 0 76 -2,-1.0 137,-0.2 1,-0.3 136,-0.1 -0.284 73.9 30.8 -54.6 131.3 -9.9 0.6 -5.5 36 89 A G T 3> S+ 0 0 11 134,-0.1 4,-1.7 135,-0.1 -1,-0.3 0.137 86.0 107.0 103.6 -18.3 -9.5 4.2 -6.5 37 90 A T H <> S+ 0 0 0 -3,-2.1 4,-2.9 1,-0.2 5,-0.2 0.819 73.7 57.9 -65.7 -29.1 -11.0 3.8 -10.0 38 91 A D H > S+ 0 0 72 -4,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.894 105.0 51.3 -67.6 -38.7 -14.2 5.6 -9.1 39 92 A K H > S+ 0 0 109 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.902 110.8 50.0 -61.0 -39.7 -12.2 8.6 -8.1 40 93 A D H X S+ 0 0 3 -4,-1.7 4,-2.9 2,-0.2 5,-0.2 0.957 111.0 48.2 -60.4 -51.7 -10.5 8.3 -11.5 41 94 A A H X S+ 0 0 7 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.906 114.1 45.3 -58.2 -44.2 -13.8 8.0 -13.4 42 95 A E H X S+ 0 0 114 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.901 113.5 49.9 -71.0 -36.9 -15.3 11.0 -11.6 43 96 A A H X S+ 0 0 39 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.927 113.8 46.0 -61.4 -45.3 -12.2 13.1 -12.1 44 97 A L H X S+ 0 0 1 -4,-2.9 4,-2.8 2,-0.2 5,-0.4 0.869 108.7 55.8 -68.5 -39.0 -12.1 12.2 -15.8 45 98 A F H X S+ 0 0 21 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.957 111.5 43.8 -55.7 -52.2 -15.9 12.9 -16.2 46 99 A K H X S+ 0 0 83 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.895 117.5 43.8 -61.9 -42.7 -15.4 16.5 -14.8 47 100 A C H X S+ 0 0 11 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.870 115.5 46.2 -78.4 -33.9 -12.2 17.3 -16.8 48 101 A F H X>S+ 0 0 1 -4,-2.8 5,-1.9 2,-0.2 4,-0.7 0.859 112.1 51.9 -73.6 -32.0 -13.4 15.8 -20.1 49 102 A R H ><5S+ 0 0 40 -4,-2.1 3,-0.9 -5,-0.4 -2,-0.2 0.896 105.5 56.7 -66.3 -38.0 -16.8 17.6 -19.7 50 103 A S H 3<5S+ 0 0 29 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.849 101.6 55.8 -59.8 -36.6 -14.8 20.8 -19.1 51 104 A L H 3<5S- 0 0 15 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.735 128.5 -97.7 -67.4 -24.7 -13.1 20.4 -22.5 52 105 A G T <<5S+ 0 0 27 -3,-0.9 -38,-0.6 -4,-0.7 -37,-0.6 0.389 76.0 140.0 119.7 0.9 -16.5 20.2 -24.2 53 106 A F E < -c 15 0C 2 -5,-1.9 2,-1.1 -39,-0.2 -1,-0.3 -0.405 57.7-125.2 -70.8 148.5 -17.1 16.4 -24.5 54 107 A D E -c 16 0C 7 -39,-2.5 -37,-2.2 -2,-0.1 2,-0.4 -0.837 40.3-157.6 -85.1 97.4 -20.4 14.7 -23.9 55 108 A V E -c 17 0C 7 -2,-1.1 2,-0.4 -39,-0.2 -37,-0.2 -0.632 17.0-179.0 -87.5 133.0 -19.0 12.3 -21.4 56 109 A I E -c 18 0C 4 -39,-2.7 -37,-2.8 -2,-0.4 2,-0.4 -0.994 9.9-156.9-132.9 127.7 -20.8 9.0 -20.7 57 110 A V E -c 19 0C 25 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.873 6.8-170.3-109.3 133.1 -19.5 6.5 -18.2 58 111 A Y E -c 20 0C 10 -39,-2.7 -37,-2.9 -2,-0.4 2,-0.3 -0.988 17.2-143.8-121.3 130.1 -20.3 2.7 -18.1 59 112 A N E -c 21 0C 89 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.733 64.8 -7.6-101.9 143.3 -19.3 0.7 -15.1 60 113 A D S S- 0 0 45 -39,-2.6 2,-0.3 -2,-0.3 -1,-0.2 0.900 80.6-169.4 48.8 56.6 -18.0 -2.9 -14.8 61 114 A C - 0 0 0 -3,-0.3 39,-2.5 1,-0.1 40,-0.2 -0.579 17.8-130.8 -83.5 137.7 -18.6 -3.8 -18.4 62 115 A S > - 0 0 24 -2,-0.3 4,-2.5 37,-0.3 5,-0.2 -0.314 33.9-103.8 -68.8 166.0 -18.3 -7.4 -19.8 63 116 A C H > S+ 0 0 23 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.906 125.1 51.5 -58.4 -41.6 -16.1 -7.9 -22.8 64 117 A A H > S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.850 108.9 50.1 -65.2 -36.4 -19.3 -8.2 -24.9 65 118 A K H > S+ 0 0 49 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.925 110.4 49.2 -69.0 -44.4 -20.6 -4.9 -23.5 66 119 A M H X S+ 0 0 2 -4,-2.5 4,-2.1 1,-0.2 5,-0.3 0.935 112.8 48.4 -58.3 -46.9 -17.4 -3.0 -24.2 67 120 A Q H X S+ 0 0 44 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.916 113.7 45.8 -60.5 -43.7 -17.4 -4.4 -27.8 68 121 A D H X S+ 0 0 78 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.870 111.0 52.2 -72.0 -36.1 -21.0 -3.4 -28.4 69 122 A L H X S+ 0 0 6 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.930 114.0 41.8 -63.3 -47.4 -20.7 0.1 -26.9 70 123 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.902 114.7 51.5 -70.2 -38.9 -17.8 1.0 -29.0 71 124 A K H X S+ 0 0 79 -4,-2.2 4,-1.0 -5,-0.3 -2,-0.2 0.944 111.8 47.7 -59.3 -49.0 -19.3 -0.6 -32.1 72 125 A K H >X S+ 0 0 57 -4,-2.7 3,-1.1 1,-0.2 4,-0.7 0.937 110.7 51.0 -55.4 -51.1 -22.5 1.3 -31.5 73 126 A A H >< S+ 0 0 1 -4,-2.6 3,-1.1 1,-0.3 -1,-0.2 0.897 107.0 54.2 -55.7 -42.2 -20.6 4.6 -31.0 74 127 A S H 3< S+ 0 0 9 -4,-2.5 -1,-0.3 1,-0.2 46,-0.2 0.739 108.0 51.5 -65.6 -20.6 -18.7 4.0 -34.3 75 128 A E H << S+ 0 0 124 -3,-1.1 -1,-0.2 -4,-1.0 -2,-0.2 0.500 90.7 96.8 -96.6 -5.3 -22.1 3.6 -36.0 76 129 A E S << S- 0 0 30 -3,-1.1 2,-0.9 -4,-0.7 44,-0.2 -0.347 88.6 -96.0 -75.7 166.2 -23.5 6.9 -34.7 77 130 A D + 0 0 104 293,-0.2 3,-0.3 1,-0.1 -1,-0.1 -0.748 43.2 169.1 -91.8 105.3 -23.5 10.1 -36.8 78 131 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.139 38.9 119.9 -98.3 19.3 -20.4 12.2 -35.8 79 132 A T T 3 S+ 0 0 65 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.878 81.2 38.7 -52.8 -41.0 -20.8 14.6 -38.8 80 133 A N T 3 S+ 0 0 80 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.3 0.145 101.4 90.9-102.1 19.0 -21.2 17.6 -36.5 81 134 A A B < -b 13 0B 0 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.895 65.5-146.9-110.1 145.2 -18.6 16.5 -33.9 82 135 A A S S- 0 0 1 -69,-1.8 2,-0.3 -2,-0.3 -67,-0.2 0.766 72.4 -18.1 -81.0 -28.1 -14.9 17.5 -34.1 83 136 A C - 0 0 0 -69,-2.0 -67,-0.4 -70,-0.2 2,-0.3 -0.933 58.1-120.4-165.0-179.6 -13.4 14.4 -32.6 84 137 A F E - e 0 126C 0 41,-2.0 43,-3.0 -2,-0.3 2,-0.3 -0.999 19.6-169.7-141.2 141.0 -14.0 11.2 -30.5 85 138 A A E -de 17 127C 0 -69,-2.4 -67,-2.2 -2,-0.3 2,-0.4 -0.978 5.2-175.8-133.1 147.8 -12.5 10.0 -27.3 86 139 A C E -de 18 128C 1 41,-2.3 43,-2.6 -2,-0.3 2,-0.5 -0.990 7.2-162.6-141.8 132.3 -12.6 6.8 -25.3 87 140 A I E -de 19 129C 3 -69,-3.2 -67,-2.9 -2,-0.4 2,-0.5 -0.968 3.8-161.5-119.5 127.3 -11.1 6.1 -21.9 88 141 A L E -de 20 130C 3 41,-2.9 43,-2.9 -2,-0.5 2,-0.6 -0.944 7.3-177.2-113.6 122.0 -10.5 2.6 -20.6 89 142 A L E +de 21 131C 1 -69,-2.5 -67,-2.5 -2,-0.5 2,-0.3 -0.946 38.6 95.5-119.9 106.5 -9.9 2.0 -16.9 90 143 A S S S- 0 0 3 41,-2.5 43,-0.3 -2,-0.6 2,-0.2 -0.954 74.2 -65.6-165.6-179.6 -9.2 -1.6 -16.1 91 144 A H + 0 0 24 -2,-0.3 7,-2.8 7,-0.2 2,-0.3 -0.490 58.8 175.9 -71.8 158.0 -6.8 -4.4 -15.4 92 145 A G E -H 97 0D 9 5,-0.2 2,-0.3 -2,-0.2 43,-0.3 -0.966 28.9-158.8-156.5 171.6 -4.6 -5.3 -18.4 93 146 A E E > -H 96 0D 86 3,-1.6 3,-2.0 -2,-0.3 42,-0.2 -0.842 63.0 -46.9-140.9 177.3 -1.8 -7.4 -19.9 94 147 A E T 3 S- 0 0 103 -2,-0.3 40,-0.1 1,-0.3 41,-0.1 -0.299 127.0 -8.6 -55.0 124.1 0.2 -6.7 -23.1 95 148 A N T 3 S+ 0 0 116 1,-0.1 11,-2.3 10,-0.1 12,-0.5 0.373 122.6 86.1 70.1 -0.7 -2.1 -5.7 -25.9 96 149 A V E < -HI 93 105D 27 -3,-2.0 -3,-1.6 9,-0.3 2,-0.3 -0.907 56.0-156.7-130.3 157.4 -5.3 -6.6 -23.9 97 150 A I E -HI 92 104D 2 7,-2.4 7,-2.5 -2,-0.3 2,-0.4 -0.948 27.7-112.3-127.7 151.1 -7.7 -5.0 -21.4 98 151 A Y E - 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