==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/LIGASE/HYDROLASE 20-JUN-11 3SIP . COMPND 2 MOLECULE: CASPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER; . AUTHOR X.LI,J.WANG,Y.SHI . 712 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30298.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 442 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 56 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.1 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 2 2 2 2 0 0 0 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 0 4 0 2 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 12 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 2 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 1 A A 0 0 10 0, 0.0 2,-0.3 0, 0.0 352,-0.2 0.000 360.0 360.0 360.0-169.0 37.4 3.6 33.1 2 2 A L E -A 352 0A 93 350,-1.3 350,-3.1 365,-0.0 2,-0.2 -0.939 360.0-134.6-155.1 121.9 34.0 4.7 31.9 3 3 A G E -A 351 0A 8 -2,-0.3 348,-0.3 348,-0.2 3,-0.1 -0.480 33.0-104.5 -78.4 148.3 32.7 5.7 28.5 4 4 A S - 0 0 41 346,-2.9 2,-1.1 -2,-0.2 -1,-0.1 -0.004 43.4 -83.5 -65.1 172.4 30.6 8.8 28.0 5 5 A V - 0 0 140 1,-0.2 -1,-0.1 2,-0.1 5,-0.0 -0.680 43.4-178.2 -80.5 98.1 26.8 8.9 27.4 6 6 A T - 0 0 32 -2,-1.1 -1,-0.2 1,-0.1 4,-0.1 0.696 24.0-146.2 -74.8 -18.2 26.5 8.3 23.7 7 7 A D S > S+ 0 0 97 1,-0.2 3,-0.6 2,-0.2 -1,-0.1 0.307 91.7 85.7 66.6 -13.6 22.7 8.5 23.8 8 8 A R T 3 S+ 0 0 38 294,-0.3 -1,-0.2 1,-0.2 670,-0.0 0.593 83.3 64.4 -75.2 -19.4 22.7 5.9 21.1 9 9 A H T 3 S+ 0 0 62 293,-0.1 2,-0.2 669,-0.0 -1,-0.2 -0.152 79.3 160.3 -88.9 33.4 22.8 4.0 24.3 10 10 A A < - 0 0 33 -3,-0.6 4,-0.0 1,-0.2 -2,-0.0 -0.443 39.6-142.8 -59.8 123.6 19.4 5.4 25.1 11 11 A A S S+ 0 0 55 -2,-0.2 593,-2.0 592,-0.1 2,-0.3 0.778 78.5 31.4 -63.3 -27.3 17.9 3.1 27.8 12 12 A E B S-d 604 0B 86 591,-0.3 593,-0.2 594,-0.0 2,-0.2 -0.933 87.4-100.5-132.7 154.1 14.4 3.4 26.3 13 13 A Y - 0 0 8 591,-1.7 2,-0.7 -2,-0.3 593,-0.2 -0.493 45.6-111.7 -63.1 137.6 12.7 3.9 23.0 14 14 A N + 0 0 96 -2,-0.2 3,-0.2 1,-0.1 -1,-0.1 -0.683 45.0 167.5 -75.0 115.2 11.6 7.5 22.6 15 15 A M + 0 0 5 -2,-0.7 72,-0.1 1,-0.1 -1,-0.1 -0.020 50.1 91.1-123.2 27.0 7.8 7.3 22.7 16 16 A R + 0 0 138 70,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.175 56.3 141.5-107.7 14.8 6.9 11.0 23.1 17 17 A H S S- 0 0 35 -3,-0.2 70,-0.1 2,-0.1 69,-0.1 0.013 76.0 -86.3 -54.3 164.5 6.6 11.7 19.3 18 18 A K S S- 0 0 156 1,-0.1 2,-0.3 68,-0.1 68,-0.2 0.778 113.0 -1.0 -43.4 -33.5 3.9 14.0 17.9 19 19 A N E S-e 86 0C 87 66,-1.1 68,-1.7 1,-0.1 69,-0.2 -0.987 74.0-108.7-159.7 158.1 1.7 10.9 17.9 20 20 A R E - 0 0 8 37,-0.6 68,-1.6 -2,-0.3 67,-0.4 0.921 62.2-118.8 -49.8 -60.7 1.8 7.2 18.8 21 21 A G E -e 88 0C 6 36,-0.4 38,-2.6 66,-0.2 68,-0.2 -0.759 36.1 -42.9 137.5 176.0 1.7 5.7 15.3 22 22 A M E -ef 89 59C 34 66,-0.6 68,-2.4 -2,-0.2 2,-0.4 -0.409 39.8-169.1 -79.4 148.6 -0.4 3.5 13.1 23 23 A A E -ef 90 60C 0 36,-2.5 38,-2.6 66,-0.2 2,-0.6 -0.863 4.6-169.4-141.1 103.8 -2.1 0.3 14.2 24 24 A L E -ef 91 61C 1 66,-2.1 68,-2.3 -2,-0.4 2,-0.5 -0.836 3.4-162.8-103.2 118.1 -3.5 -1.9 11.5 25 25 A I E -ef 92 62C 0 36,-2.7 38,-2.7 -2,-0.6 2,-0.7 -0.833 4.6-156.7-100.3 132.3 -5.7 -4.9 12.6 26 26 A F E -ef 93 63C 2 66,-2.1 68,-2.7 -2,-0.5 2,-0.7 -0.842 11.3-170.6-111.2 98.2 -6.4 -7.7 10.1 27 27 A N E -e 94 0C 2 36,-1.6 2,-0.5 -2,-0.7 68,-0.1 -0.764 3.4-176.2 -94.5 111.3 -9.6 -9.5 11.1 28 28 A H + 0 0 0 66,-2.2 3,-0.1 -2,-0.7 36,-0.1 -0.908 22.7 144.7-104.8 136.2 -10.3 -12.7 9.2 29 29 A E + 0 0 44 -2,-0.5 10,-1.7 1,-0.4 2,-0.3 0.497 64.4 43.6-136.8 -30.5 -13.5 -14.5 9.8 30 30 A H - 0 0 83 8,-0.2 -1,-0.4 7,-0.0 2,-0.4 -0.945 64.4-162.7-127.2 147.7 -14.5 -16.0 6.4 31 31 A F - 0 0 25 5,-0.4 75,-0.2 -2,-0.3 74,-0.1 -0.982 26.9-153.2-135.4 139.0 -12.4 -17.7 3.8 32 32 A E S S+ 0 0 113 73,-2.8 74,-0.2 -2,-0.4 -1,-0.1 0.786 77.1 101.1 -72.3 -29.9 -12.8 -18.6 0.2 33 33 A V S S- 0 0 31 72,-1.0 3,-0.5 71,-0.2 -2,-0.2 -0.239 82.5-109.0 -54.3 141.0 -10.4 -21.5 0.9 34 34 A P S S+ 0 0 96 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.303 94.1 14.3 -71.5 158.0 -12.2 -24.9 1.4 35 35 A T S S+ 0 0 120 1,-0.2 2,-1.4 -2,-0.0 -2,-0.1 0.266 89.2 126.3 62.9 -15.4 -12.6 -26.7 4.7 36 36 A L - 0 0 28 -3,-0.5 -5,-0.4 -2,-0.1 -1,-0.2 -0.617 52.3-153.5 -75.4 94.4 -11.7 -23.5 6.4 37 37 A K - 0 0 54 -2,-1.4 475,-0.0 468,-0.2 470,-0.0 -0.453 28.0 -94.4 -68.9 141.6 -14.6 -23.1 8.8 38 38 A S - 0 0 58 -2,-0.1 2,-0.6 1,-0.1 -8,-0.2 -0.061 40.9-103.1 -57.6 157.2 -15.3 -19.5 9.7 39 39 A R > - 0 0 2 -10,-1.7 3,-1.0 -3,-0.1 2,-0.5 -0.744 31.2-132.5 -91.4 121.9 -13.8 -18.0 12.9 40 40 A A T 3 S- 0 0 22 -2,-0.6 503,-0.2 1,-0.3 463,-0.1 -0.565 80.5 -14.9 -80.5 120.2 -16.2 -17.6 15.9 41 41 A G T 3> S+ 0 0 16 -2,-0.5 4,-0.8 1,-0.1 -1,-0.3 0.778 83.7 140.1 61.8 26.2 -16.2 -14.3 17.7 42 42 A T H <> S+ 0 0 0 -3,-1.0 4,-1.4 1,-0.2 -2,-0.1 0.728 71.2 61.4 -67.8 -20.0 -13.0 -13.4 16.0 43 43 A N H > S+ 0 0 43 -4,-0.3 4,-2.3 2,-0.2 3,-0.3 0.955 93.9 57.5 -65.6 -51.7 -14.7 -10.0 15.9 44 44 A V H > S+ 0 0 50 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.729 104.4 54.2 -57.3 -24.1 -15.0 -9.7 19.6 45 45 A D H X S+ 0 0 3 -4,-0.8 4,-3.1 2,-0.2 -1,-0.3 0.940 108.6 50.6 -64.7 -50.2 -11.2 -10.0 19.7 46 46 A C H X S+ 0 0 6 -4,-1.4 4,-3.3 -3,-0.3 5,-0.3 0.925 107.1 50.8 -54.9 -53.7 -11.2 -7.2 17.3 47 47 A E H X S+ 0 0 99 -4,-2.3 4,-3.3 1,-0.2 -1,-0.2 0.961 114.6 44.4 -50.1 -58.2 -13.4 -4.8 19.3 48 48 A N H X S+ 0 0 56 -4,-1.5 4,-2.4 2,-0.2 5,-0.3 0.921 113.6 49.2 -54.2 -50.5 -11.4 -5.3 22.4 49 49 A L H X S+ 0 0 2 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.963 113.6 47.3 -55.0 -52.9 -8.1 -5.0 20.6 50 50 A T H X S+ 0 0 33 -4,-3.3 4,-2.9 -5,-0.2 5,-0.3 0.947 112.2 51.5 -48.9 -58.3 -9.3 -1.8 18.9 51 51 A R H X S+ 0 0 123 -4,-3.3 4,-2.3 -5,-0.3 5,-0.3 0.946 113.3 40.5 -41.9 -72.9 -10.6 -0.5 22.3 52 52 A V H X S+ 0 0 0 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.860 115.5 53.2 -52.7 -40.9 -7.4 -0.9 24.3 53 53 A L H ><>S+ 0 0 3 -4,-2.7 5,-1.7 -5,-0.3 3,-1.3 0.942 108.8 46.6 -61.8 -48.6 -5.3 0.3 21.4 54 54 A K H ><5S+ 0 0 123 -4,-2.9 3,-1.9 1,-0.3 -1,-0.2 0.875 107.8 57.1 -63.7 -35.5 -7.1 3.5 20.9 55 55 A Q H 3<5S+ 0 0 74 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.690 100.4 61.9 -65.2 -16.0 -7.0 4.1 24.6 56 56 A L T <<5S- 0 0 1 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.121 123.9-106.5 -97.3 18.1 -3.3 3.8 24.0 57 57 A D T < 5S+ 0 0 82 -3,-1.9 -37,-0.6 1,-0.2 -36,-0.4 0.513 71.0 149.8 77.4 5.5 -3.3 6.8 21.8 58 58 A F < - 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