==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-OCT-12 4HQR . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.LEE,H.J.KANG,K.-H.BAE,S.J.KIM,S.J.CHUNG . 455 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19089.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 320 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 9.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 39 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 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 . 2 6 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 . 1 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 0 143 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -18.7 15.5 28.6 46.7 2 58 A Y + 0 0 106 211,-0.1 212,-2.8 2,-0.1 2,-0.3 0.306 360.0 71.2-105.6 6.3 19.2 27.5 46.3 3 59 A Q B S-a 214 0A 89 210,-0.2 2,-0.2 212,-0.0 212,-0.2 -0.838 91.4-101.1-118.4 158.0 20.5 29.8 49.0 4 60 A Y - 0 0 16 210,-2.4 2,-0.6 -2,-0.3 212,-0.2 -0.589 46.7-104.5 -74.5 141.9 20.1 29.5 52.8 5 61 A N + 0 0 105 -2,-0.2 -1,-0.1 1,-0.2 210,-0.0 -0.562 41.7 174.3 -72.3 111.3 17.5 31.9 54.1 6 62 A M + 0 0 28 -2,-0.6 2,-2.4 212,-0.1 -1,-0.2 0.303 40.4 118.5 -99.5 8.6 19.3 34.8 55.8 7 63 A N + 0 0 135 72,-0.1 2,-0.3 211,-0.0 -1,-0.1 -0.462 48.4 121.6 -77.9 74.2 16.2 36.9 56.4 8 64 A F S S- 0 0 68 -2,-2.4 70,-0.1 1,-0.1 69,-0.1 -0.905 73.6-116.1-134.3 161.6 16.6 36.9 60.2 9 65 A E S S+ 0 0 154 -2,-0.3 2,-0.3 68,-0.2 69,-0.2 0.892 102.4 27.4 -64.3 -42.3 17.0 39.4 63.0 10 66 A K E -b 78 0B 88 67,-2.6 69,-1.3 1,-0.1 40,-0.1 -0.859 67.0-141.6-119.3 155.4 20.5 38.2 63.9 11 67 A L E - 0 0 23 38,-0.8 69,-1.8 -2,-0.3 2,-0.2 0.903 66.0 -98.2 -78.6 -41.7 23.2 36.6 61.7 12 68 A G E -b 80 0B 0 37,-0.4 39,-2.6 67,-0.2 -1,-0.3 -0.795 37.7 -58.9 146.2 172.0 24.1 34.4 64.7 13 69 A K E -bc 81 51B 35 67,-0.6 69,-1.9 -2,-0.2 2,-0.4 -0.542 39.6-163.7 -82.6 147.0 26.4 33.7 67.6 14 70 A C E -bc 82 52B 0 37,-1.9 39,-1.8 -2,-0.2 2,-0.4 -0.869 1.3-165.0-138.6 106.2 30.1 33.3 67.0 15 71 A I E -bc 83 53B 1 67,-1.9 69,-2.6 -2,-0.4 2,-0.5 -0.730 1.7-167.2 -91.0 133.6 32.3 31.8 69.6 16 72 A I E -bc 84 54B 0 37,-2.1 39,-2.2 -2,-0.4 2,-0.7 -0.962 4.8-159.6-123.6 113.8 36.1 32.2 69.3 17 73 A I E -bc 85 55B 0 67,-2.8 69,-2.0 -2,-0.5 2,-0.7 -0.841 6.6-168.8 -96.8 116.0 38.2 30.0 71.6 18 74 A N E +bc 86 56B 3 37,-3.1 39,-2.1 -2,-0.7 2,-0.9 -0.789 7.1 178.8-107.3 88.9 41.7 31.5 71.9 19 75 A N + 0 0 2 67,-2.0 3,-0.1 -2,-0.7 37,-0.1 -0.783 21.5 142.6 -96.3 102.9 44.1 29.0 73.6 20 76 A K + 0 0 38 -2,-0.9 11,-1.9 1,-0.2 2,-0.5 0.789 59.8 49.3-104.2 -42.9 47.6 30.6 73.8 21 77 A N - 0 0 71 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.906 66.0-169.6-109.5 126.0 49.0 29.5 77.2 22 78 A F - 0 0 25 -2,-0.5 75,-0.1 6,-0.2 76,-0.1 -0.853 28.1-102.1-114.4 150.1 49.0 25.8 78.2 23 79 A D >> - 0 0 42 74,-1.6 3,-1.5 -2,-0.3 4,-0.6 -0.291 30.3-118.2 -66.1 151.3 49.8 24.2 81.6 24 80 A K G >4 S+ 0 0 168 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.830 107.1 69.7 -59.1 -36.4 53.2 22.5 82.0 25 81 A V G 34 S+ 0 0 131 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.530 95.2 57.0 -63.5 -3.8 51.6 19.1 82.7 26 82 A T G <4 S- 0 0 32 -3,-1.5 -1,-0.2 71,-0.2 -2,-0.2 0.788 99.0-133.9 -95.2 -34.4 50.6 18.9 79.0 27 83 A G << + 0 0 64 -3,-0.8 2,-0.2 -4,-0.6 -3,-0.1 0.417 58.7 131.7 95.3 -0.1 54.0 19.4 77.5 28 84 A M - 0 0 69 -5,-0.5 -1,-0.3 1,-0.1 -6,-0.2 -0.575 48.7-128.4 -89.9 149.2 52.8 21.9 74.9 29 85 A G - 0 0 45 -2,-0.2 -1,-0.1 1,-0.1 -6,-0.0 -0.420 33.3 -80.0 -92.6 168.2 54.5 25.3 74.2 30 86 A V - 0 0 66 -2,-0.1 2,-0.8 1,-0.1 -9,-0.2 -0.323 34.6-135.4 -65.9 145.5 53.2 28.9 74.0 31 87 A R > - 0 0 0 -11,-1.9 3,-1.5 425,-0.0 2,-0.3 -0.659 22.6-171.1-105.3 76.0 51.4 30.0 70.8 32 88 A N T 3 S+ 0 0 65 -2,-0.8 422,-0.1 1,-0.2 132,-0.1 -0.495 72.2 34.3 -69.1 128.0 52.8 33.4 70.0 33 89 A G T 3> S+ 0 0 8 -2,-0.3 4,-1.4 129,-0.1 3,-0.4 0.036 85.1 100.0 116.9 -24.3 50.8 35.0 67.2 34 90 A T H <> S+ 0 0 0 -3,-1.5 4,-2.5 1,-0.2 5,-0.2 0.707 78.0 60.7 -66.6 -20.0 47.4 33.6 68.1 35 91 A D H > S+ 0 0 80 -4,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.883 104.2 47.7 -74.5 -36.0 46.5 36.9 69.7 36 92 A K H > S+ 0 0 111 -3,-0.4 4,-1.6 2,-0.2 -2,-0.2 0.808 112.6 51.7 -72.2 -28.7 47.0 38.7 66.4 37 93 A D H X S+ 0 0 3 -4,-1.4 4,-2.6 2,-0.2 5,-0.2 0.976 108.7 47.6 -69.0 -57.5 44.8 36.0 64.8 38 94 A A H X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.855 112.1 50.1 -53.7 -40.5 41.9 36.2 67.2 39 95 A E H X S+ 0 0 119 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.943 111.5 48.4 -65.8 -43.1 41.8 40.0 67.0 40 96 A A H X S+ 0 0 36 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.868 113.5 48.0 -63.6 -36.4 41.8 39.8 63.2 41 97 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 2,-0.2 5,-0.3 0.837 106.9 57.2 -72.5 -33.2 39.0 37.2 63.4 42 98 A F H X S+ 0 0 76 -4,-2.2 4,-1.3 -5,-0.2 -2,-0.2 0.922 109.5 44.0 -65.4 -43.3 37.1 39.3 65.8 43 99 A K H X S+ 0 0 126 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.930 113.9 49.9 -68.3 -43.9 36.9 42.3 63.4 44 100 A C H X S+ 0 0 8 -4,-1.8 4,-1.4 1,-0.2 -2,-0.2 0.943 113.6 42.8 -61.3 -50.9 36.1 40.2 60.3 45 101 A F H X>S+ 0 0 2 -4,-2.3 5,-2.1 1,-0.2 4,-1.2 0.769 111.1 55.7 -69.2 -23.5 33.2 38.2 61.8 46 102 A R H <5S+ 0 0 114 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.869 105.9 53.2 -74.0 -35.4 31.8 41.3 63.5 47 103 A S H <5S+ 0 0 88 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.845 104.6 54.9 -66.4 -34.2 31.7 43.0 60.1 48 104 A L H <5S- 0 0 14 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.861 126.2-101.1 -67.9 -34.1 29.8 40.1 58.7 49 105 A G T <5S+ 0 0 25 -4,-1.2 -38,-0.8 1,-0.3 -37,-0.4 0.427 70.5 144.4 128.7 1.7 27.2 40.6 61.4 50 106 A F < - 0 0 0 -5,-2.1 2,-1.2 -39,-0.2 -1,-0.3 -0.385 52.5-129.1 -71.1 146.2 28.0 37.9 64.0 51 107 A D E -c 13 0B 69 -39,-2.6 -37,-1.9 -2,-0.1 2,-0.4 -0.823 44.2-167.5 -94.8 95.8 27.5 38.6 67.7 52 108 A V E -c 14 0B 15 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.740 21.2-176.6-100.5 136.8 31.0 37.4 68.6 53 109 A I E -c 15 0B 71 -39,-1.8 -37,-2.1 -2,-0.4 2,-0.5 -0.967 15.0-145.5-125.4 140.9 32.5 36.6 72.0 54 110 A V E -c 16 0B 45 -2,-0.4 2,-0.5 -39,-0.2 -37,-0.2 -0.924 9.2-168.0-115.5 119.4 36.2 35.6 72.7 55 111 A Y E -c 17 0B 58 -39,-2.2 -37,-3.1 -2,-0.5 3,-0.3 -0.894 14.4-148.3-106.3 125.0 37.2 33.1 75.4 56 112 A N E -c 18 0B 97 -2,-0.5 -37,-0.2 1,-0.2 -39,-0.0 -0.542 63.3 -6.0 -93.1 156.8 40.9 32.8 76.3 57 113 A D S S- 0 0 47 -39,-2.1 -1,-0.2 -2,-0.2 2,-0.2 0.786 81.6-170.4 25.4 67.1 43.1 29.9 77.5 58 114 A C - 0 0 4 -3,-0.3 39,-1.2 37,-0.1 2,-0.2 -0.526 15.0-136.4 -84.6 149.9 40.1 27.5 78.0 59 115 A S > - 0 0 30 37,-0.3 4,-2.6 -2,-0.2 5,-0.2 -0.501 32.5-100.7 -95.4 169.7 40.3 24.1 79.6 60 116 A C H > S+ 0 0 22 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.805 124.8 49.9 -62.0 -30.6 38.6 20.9 78.3 61 117 A A H > S+ 0 0 71 2,-0.2 4,-2.3 1,-0.1 -1,-0.2 0.886 111.4 50.0 -75.7 -35.9 35.7 21.3 80.7 62 118 A K H > S+ 0 0 83 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.941 109.9 48.1 -66.0 -50.0 35.3 25.0 79.7 63 119 A M H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.893 113.9 47.8 -59.1 -41.6 35.2 24.4 76.0 64 120 A Q H X S+ 0 0 47 -4,-1.4 4,-1.0 -5,-0.2 -1,-0.2 0.935 116.2 42.3 -66.1 -46.0 32.7 21.5 76.3 65 121 A D H X S+ 0 0 63 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.855 110.2 59.0 -68.7 -34.3 30.4 23.5 78.6 66 122 A L H X S+ 0 0 17 -4,-2.9 4,-1.3 1,-0.2 -1,-0.2 0.922 112.8 37.4 -61.1 -47.1 30.8 26.6 76.5 67 123 A L H X S+ 0 0 0 -4,-1.9 4,-0.8 2,-0.2 -1,-0.2 0.592 113.8 56.8 -83.5 -10.6 29.5 24.9 73.4 68 124 A K H X S+ 0 0 90 -4,-1.0 4,-0.7 2,-0.2 3,-0.4 0.908 108.2 46.8 -81.7 -46.1 26.9 22.9 75.3 69 125 A K H >X S+ 0 0 104 -4,-2.7 3,-0.7 1,-0.2 4,-0.6 0.877 109.9 55.6 -59.5 -38.3 25.4 26.1 76.7 70 126 A A H >< S+ 0 0 0 -4,-1.3 3,-0.5 1,-0.3 -1,-0.2 0.828 105.3 50.4 -66.3 -32.0 25.4 27.5 73.2 71 127 A S H 3< S+ 0 0 10 -4,-0.8 -1,-0.3 -3,-0.4 46,-0.2 0.605 107.2 56.6 -81.6 -9.4 23.4 24.6 71.8 72 128 A E H << S+ 0 0 117 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.2 0.560 89.7 96.2 -96.4 -8.8 20.9 25.1 74.5 73 129 A E S << S- 0 0 86 -4,-0.6 2,-0.8 -3,-0.5 44,-0.2 -0.223 87.7 -94.5 -76.2 168.2 20.2 28.8 73.7 74 130 A D + 0 0 106 1,-0.1 3,-0.3 44,-0.0 -1,-0.1 -0.772 42.1 170.0 -91.0 111.6 17.4 30.0 71.5 75 131 A H > + 0 0 6 -2,-0.8 3,-1.3 1,-0.2 -1,-0.1 0.028 40.5 116.2-106.5 24.1 18.4 30.4 67.9 76 132 A T T 3 S+ 0 0 71 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.801 84.5 38.7 -64.8 -28.0 15.0 31.0 66.4 77 133 A N T 3 S+ 0 0 77 -3,-0.3 -67,-2.6 -69,-0.1 2,-0.4 0.226 100.1 97.3-104.8 11.8 15.9 34.5 65.3 78 134 A A E < -b 10 0B 3 -3,-1.3 -67,-0.2 39,-0.2 -66,-0.2 -0.814 61.6-152.7-103.0 141.5 19.4 33.5 64.2 79 135 A A E S- 0 0 3 -69,-1.3 2,-0.3 -2,-0.4 -67,-0.2 0.781 73.1 -30.2 -81.1 -27.2 20.4 32.8 60.6 80 136 A C E -b 12 0B 0 -69,-1.8 -67,-0.6 41,-0.1 2,-0.3 -0.968 55.8-108.5-170.1-175.8 23.2 30.5 61.7 81 137 A F E -bd 13 123B 0 41,-2.1 43,-2.8 -2,-0.3 2,-0.4 -0.987 23.6-172.8-134.2 145.0 26.0 29.5 64.2 82 138 A A E -bd 14 124B 0 -69,-1.9 -67,-1.9 -2,-0.3 2,-0.4 -0.999 5.0-175.5-143.0 140.8 29.8 29.7 64.0 83 139 A C E -bd 15 125B 0 41,-2.5 43,-2.8 -2,-0.4 2,-0.5 -0.999 5.9-164.2-135.9 137.0 32.7 28.5 66.1 84 140 A I E -bd 16 126B 3 -69,-2.6 -67,-2.8 -2,-0.4 2,-0.5 -0.986 5.0-162.0-125.7 126.0 36.4 29.2 65.7 85 141 A L E +bd 17 127B 2 41,-2.6 43,-2.9 -2,-0.5 2,-0.4 -0.927 10.1 178.3-111.2 126.5 39.0 27.1 67.4 86 142 A L E +bd 18 128B 1 -69,-2.0 -67,-2.0 -2,-0.5 2,-0.2 -0.814 41.2 96.0-127.6 89.8 42.6 28.4 67.8 87 143 A S S S- 0 0 0 41,-1.5 2,-0.3 -2,-0.4 43,-0.2 -0.663 74.3 -64.5-149.4-159.1 44.7 25.9 69.8 88 144 A H - 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