==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-MAR-13 4JJ8 . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.J.VICKERS,G.E.GONZALEZ-PAEZ,D.W.WOLAN . 472 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18615.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 344 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 15.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 9.7 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 . 49 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 22.9 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 2 0 0 0 0 0 0 1 3 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 0 2 4 0 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 . 6 4 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 . 4 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 0 120 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -32.2 73.8 29.0 15.5 2 58 A Y + 0 0 120 2,-0.1 226,-2.6 225,-0.1 2,-0.3 0.146 360.0 79.6-111.9 14.3 70.3 27.4 15.6 3 59 A Q B S-a 228 0A 109 224,-0.3 2,-0.2 226,-0.0 226,-0.2 -0.859 87.0 -99.9-121.8 155.5 69.0 29.6 12.8 4 60 A Y - 0 0 15 224,-3.2 2,-0.5 -2,-0.3 226,-0.3 -0.524 46.3-107.2 -69.3 139.4 69.1 29.5 9.0 5 61 A N + 0 0 103 -2,-0.2 -1,-0.1 1,-0.1 224,-0.0 -0.583 38.0 176.1 -71.9 118.8 71.7 31.9 7.6 6 62 A M + 0 0 40 -2,-0.5 2,-1.8 226,-0.1 -1,-0.1 0.160 41.9 118.6-107.5 16.6 70.0 34.9 6.0 7 63 A N + 0 0 141 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.474 46.2 114.1 -86.3 67.4 73.2 36.8 5.2 8 64 A F S S- 0 0 66 -2,-1.8 70,-0.1 1,-0.1 69,-0.1 -0.850 77.2-111.3-130.2 167.7 72.8 36.9 1.4 9 65 A E S S+ 0 0 156 -2,-0.3 2,-0.3 68,-0.2 69,-0.1 0.910 104.7 26.0 -63.6 -43.5 72.3 39.5 -1.3 10 66 A K E -b 78 0B 100 67,-2.2 69,-1.5 1,-0.1 70,-0.1 -0.898 68.5-138.0-122.4 151.5 68.8 38.2 -2.0 11 67 A L E - 0 0 22 38,-0.8 69,-2.5 -2,-0.3 2,-0.3 0.924 65.9-100.3 -69.1 -45.4 66.2 36.4 0.2 12 68 A G E -b 80 0B 2 37,-0.5 39,-2.6 67,-0.2 2,-0.4 -0.914 40.0 -53.6 151.1-173.7 65.4 34.1 -2.7 13 69 A K E -bc 81 51B 36 67,-0.7 69,-2.6 -2,-0.3 2,-0.5 -0.776 35.8-161.5-100.2 138.5 63.0 33.4 -5.5 14 70 A C E -bc 82 52B 0 37,-2.5 39,-2.5 -2,-0.4 2,-0.6 -0.943 4.7-165.8-122.0 110.9 59.2 33.0 -5.0 15 71 A I E -bc 83 53B 2 67,-2.4 69,-2.9 -2,-0.5 2,-0.6 -0.842 3.3-166.9 -95.9 120.8 57.3 31.2 -7.8 16 72 A I E -bc 84 54B 0 37,-2.9 39,-2.8 -2,-0.6 2,-0.8 -0.938 3.6-164.2-110.7 119.1 53.6 31.6 -7.6 17 73 A I E -bc 85 55B 0 67,-2.8 69,-2.8 -2,-0.6 2,-0.9 -0.873 7.1-172.5-104.4 105.2 51.5 29.3 -9.8 18 74 A N E -bc 86 56B 2 37,-2.9 39,-2.1 -2,-0.8 2,-0.7 -0.793 2.8-176.8-104.2 92.9 48.0 30.6 -10.0 19 75 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.9 37,-0.1 -0.812 21.9 145.3 -93.6 111.7 45.7 28.2 -11.8 20 76 A K + 0 0 44 -2,-0.7 11,-2.1 1,-0.2 2,-0.4 0.772 58.4 49.5-111.2 -47.2 42.2 29.6 -12.2 21 77 A N - 0 0 75 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.799 68.0-165.5-104.1 141.7 40.9 28.4 -15.6 22 78 A F - 0 0 26 -2,-0.4 76,-0.1 6,-0.3 75,-0.1 -0.916 27.0 -96.2-130.1 150.9 40.9 24.8 -16.6 23 79 A D >>> - 0 0 67 74,-2.2 3,-1.2 -2,-0.3 4,-0.6 -0.243 34.8-120.1 -59.3 150.7 40.5 22.7 -19.8 24 80 A K G >45S+ 0 0 98 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.765 109.7 67.5 -66.3 -25.4 37.0 21.3 -20.3 25 81 A V G 345S+ 0 0 125 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.723 95.3 55.9 -69.8 -21.5 38.4 17.8 -20.3 26 82 A T G <45S- 0 0 26 -3,-1.2 -1,-0.2 71,-0.3 -2,-0.2 0.733 97.8-141.1 -81.1 -24.0 39.3 18.1 -16.6 27 83 A G T <<5 + 0 0 68 -3,-0.6 2,-0.4 -4,-0.6 -3,-0.1 0.660 52.6 136.7 71.8 17.6 35.7 18.9 -15.7 28 84 A M < - 0 0 50 -5,-0.6 -6,-0.3 69,-0.1 -1,-0.2 -0.832 47.7-129.9-104.6 137.2 36.7 21.5 -13.1 29 85 A G - 0 0 51 -2,-0.4 2,-0.1 1,-0.2 -1,-0.1 -0.163 39.9 -74.1 -77.4 170.0 35.2 24.9 -12.7 30 86 A V - 0 0 58 1,-0.1 2,-1.8 -9,-0.1 -9,-0.2 -0.403 38.8-129.2 -66.8 134.2 36.9 28.3 -12.4 31 87 A R > - 0 0 0 -11,-2.1 3,-1.8 -2,-0.1 4,-0.2 -0.487 32.2-164.5 -86.0 67.1 38.6 28.9 -9.1 32 88 A N T 3 S+ 0 0 47 -2,-1.8 136,-0.2 1,-0.2 134,-0.1 -0.267 70.0 31.4 -56.8 132.3 37.0 32.3 -8.4 33 89 A G T 3> S+ 0 0 11 133,-0.1 4,-1.7 134,-0.1 136,-0.3 0.223 84.7 107.2 104.6 -11.6 38.9 34.3 -5.7 34 90 A T H <> S+ 0 0 0 -3,-1.8 4,-2.6 1,-0.2 -2,-0.1 0.710 73.6 59.4 -74.4 -20.6 42.3 32.9 -6.6 35 91 A D H > S+ 0 0 69 2,-0.2 4,-2.4 -4,-0.2 -1,-0.2 0.882 104.3 49.8 -73.4 -39.7 43.4 36.2 -8.1 36 92 A K H > S+ 0 0 43 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.933 113.8 47.6 -58.0 -46.8 42.8 38.0 -4.8 37 93 A D H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 -2,-0.2 0.936 112.0 48.0 -58.7 -51.1 44.8 35.2 -3.2 38 94 A A H X S+ 0 0 6 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.860 113.5 47.7 -62.6 -38.5 47.7 35.4 -5.7 39 95 A E H X S+ 0 0 111 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.948 112.8 47.4 -67.4 -49.6 47.8 39.2 -5.5 40 96 A A H X S+ 0 0 24 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.912 114.2 48.5 -55.5 -45.5 47.8 39.2 -1.6 41 97 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.892 108.4 53.9 -60.8 -43.9 50.5 36.5 -1.7 42 98 A F H X S+ 0 0 77 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.912 112.4 44.0 -61.2 -41.9 52.5 38.5 -4.2 43 99 A K H X S+ 0 0 128 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.912 115.0 47.3 -70.1 -44.1 52.5 41.6 -1.9 44 100 A C H X S+ 0 0 12 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.948 116.6 42.5 -62.1 -49.6 53.2 39.7 1.3 45 101 A F H X>S+ 0 0 1 -4,-2.8 5,-2.4 2,-0.2 4,-1.0 0.789 113.3 53.0 -72.5 -26.8 56.1 37.7 -0.2 46 102 A R H ><5S+ 0 0 116 -4,-1.6 3,-0.6 -5,-0.3 -1,-0.2 0.926 108.9 50.8 -66.4 -43.9 57.4 40.7 -1.9 47 103 A S H 3<5S+ 0 0 78 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.817 103.8 58.0 -62.4 -33.9 57.3 42.5 1.4 48 104 A L H 3<5S- 0 0 12 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.830 127.6 -99.5 -65.4 -31.5 59.2 39.6 3.0 49 105 A G T <<5S+ 0 0 29 -4,-1.0 -38,-0.8 -3,-0.6 -37,-0.5 0.453 74.1 142.2 123.8 9.5 62.0 40.3 0.5 50 106 A F < - 0 0 0 -5,-2.4 2,-0.9 -39,-0.2 -1,-0.2 -0.392 55.7-125.2 -77.3 154.7 61.3 37.6 -2.2 51 107 A D E -c 13 0B 68 -39,-2.6 -37,-2.5 -2,-0.1 2,-0.4 -0.872 42.1-161.8 -95.3 99.9 61.7 38.0 -5.9 52 108 A V E -c 14 0B 18 -2,-0.9 2,-0.4 -39,-0.2 -37,-0.2 -0.725 19.3-178.6-100.3 129.5 58.2 37.0 -6.8 53 109 A I E -c 15 0B 68 -39,-2.5 -37,-2.9 -2,-0.4 2,-0.6 -0.989 13.4-152.1-122.9 131.4 57.0 35.8 -10.3 54 110 A V E -c 16 0B 44 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.902 9.0-171.1-109.2 121.6 53.4 34.9 -10.9 55 111 A Y E -c 17 0B 60 -39,-2.8 -37,-2.9 -2,-0.6 2,-0.4 -0.879 14.3-146.6-106.8 140.4 52.5 32.4 -13.7 56 112 A N E -c 18 0B 96 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.899 62.0 -7.4-119.3 140.1 48.9 31.9 -14.6 57 113 A D S S- 0 0 41 -39,-2.1 2,-0.2 -2,-0.4 -1,-0.2 0.941 80.5-173.2 48.8 64.6 46.9 28.9 -15.8 58 114 A C - 0 0 2 -3,-0.2 39,-1.6 1,-0.1 40,-0.2 -0.602 18.9-130.2 -92.1 148.0 49.8 26.5 -16.2 59 115 A S > - 0 0 38 37,-0.3 4,-2.7 -2,-0.2 5,-0.2 -0.434 31.0-105.2 -85.6 167.1 49.8 23.1 -17.7 60 116 A C H > S+ 0 0 16 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.922 124.8 47.8 -59.7 -44.9 51.4 20.1 -16.0 61 117 A A H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.848 111.6 52.3 -63.3 -34.5 54.3 20.2 -18.4 62 118 A K H > S+ 0 0 80 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.904 110.3 45.9 -69.7 -43.0 54.6 23.9 -17.8 63 119 A M H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.931 114.7 48.4 -64.2 -45.8 54.7 23.6 -14.0 64 120 A Q H X S+ 0 0 54 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.924 113.4 46.9 -58.7 -46.8 57.3 20.8 -14.3 65 121 A D H X S+ 0 0 72 -4,-2.4 4,-2.8 -5,-0.2 5,-0.2 0.905 112.2 51.9 -62.7 -43.4 59.4 22.8 -16.7 66 122 A L H X S+ 0 0 17 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.959 113.6 40.3 -56.7 -57.7 59.1 25.9 -14.5 67 123 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.806 114.5 56.3 -67.0 -28.6 60.3 24.2 -11.3 68 124 A K H X S+ 0 0 88 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.971 110.0 42.5 -62.6 -55.9 62.9 22.3 -13.3 69 125 A K H X S+ 0 0 107 -4,-2.8 4,-0.6 1,-0.2 -2,-0.2 0.870 113.5 53.5 -59.3 -38.8 64.5 25.5 -14.7 70 126 A A H >< S+ 0 0 2 -4,-2.4 3,-0.8 1,-0.2 -1,-0.2 0.887 108.0 50.3 -63.2 -38.9 64.2 27.1 -11.2 71 127 A S H 3< S+ 0 0 10 -4,-1.9 46,-0.2 1,-0.2 -1,-0.2 0.743 109.3 52.8 -69.5 -23.5 66.0 24.1 -9.8 72 128 A E H 3< S+ 0 0 125 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.506 92.5 95.6 -92.3 -4.8 68.7 24.5 -12.5 73 129 A E S << S- 0 0 86 -3,-0.8 2,-0.7 -4,-0.6 44,-0.2 -0.107 86.4 -94.6 -76.3-179.2 69.4 28.2 -11.7 74 130 A D + 0 0 109 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.859 40.4 169.4-106.3 104.6 72.1 29.6 -9.5 75 131 A H > + 0 0 5 -2,-0.7 3,-1.7 1,-0.2 -1,-0.1 0.003 40.2 119.2-101.7 26.9 70.9 30.2 -5.9 76 132 A T T 3 S+ 0 0 75 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.836 82.4 39.8 -62.9 -34.2 74.4 30.9 -4.6 77 133 A N T 3 S+ 0 0 77 -3,-0.4 -67,-2.2 -69,-0.1 2,-0.4 0.130 101.0 98.4-101.2 19.8 73.4 34.4 -3.5 78 134 A A E < -b 10 0B 3 -3,-1.7 -67,-0.2 39,-0.2 -66,-0.2 -0.901 58.8-157.0-112.8 136.7 70.0 33.3 -2.3 79 135 A A E S- 0 0 2 -69,-1.5 2,-0.2 -2,-0.4 -67,-0.2 0.856 74.0 -21.9 -77.3 -36.9 69.1 32.6 1.3 80 136 A C E -b 12 0B 0 -69,-2.5 -67,-0.7 41,-0.1 2,-0.3 -0.856 58.6-118.7-154.8-173.0 66.1 30.4 0.4 81 137 A F E -bd 13 123B 0 41,-1.7 43,-3.0 -2,-0.2 2,-0.4 -0.995 19.6-167.7-141.3 146.6 63.5 29.4 -2.1 82 138 A A E -bd 14 124B 0 -69,-2.6 -67,-2.4 -2,-0.3 2,-0.4 -0.998 5.5-176.4-140.0 137.7 59.7 29.4 -2.1 83 139 A C E -bd 15 125B 0 41,-2.7 43,-2.9 -2,-0.4 2,-0.4 -0.999 6.3-164.8-132.7 135.4 57.0 28.0 -4.3 84 140 A I E -bd 16 126B 2 -69,-2.9 -67,-2.8 -2,-0.4 2,-0.6 -0.973 3.4-161.0-121.1 129.4 53.3 28.5 -4.0 85 141 A L E -bd 17 127B 3 41,-3.1 43,-2.8 -2,-0.4 2,-0.6 -0.946 8.6-179.6-114.8 117.2 50.7 26.3 -5.7 86 142 A L E +bd 18 128B 1 -69,-2.8 -67,-2.6 -2,-0.6 2,-0.3 -0.890 40.4 93.2-115.6 99.6 47.1 27.6 -6.2 87 143 A S S S- 0 0 0 41,-1.8 43,-0.2 -2,-0.6 2,-0.2 -0.917 76.0 -61.2-161.8-175.4 44.9 25.1 -7.9 88 144 A H - 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