==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-APR-12 4EJF . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.MURRAY . 1019 12 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39982.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 716 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 149 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 12.0 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 . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 105 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 207 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 4 0 0 0 0 0 0 1 9 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 11 1 0 0 5 4 0 7 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 . 4 8 4 6 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 4 1 0 0 1 0 0 0 2 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 30 A M 0 0 163 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 16.4 6.4 -36.9 64.0 2 31 A F - 0 0 51 4,-0.0 0, 0.0 2,-0.0 0, 0.0 -0.977 360.0-167.7-124.2 126.7 5.4 -38.1 60.6 3 32 A D > - 0 0 75 -2,-0.4 3,-1.8 1,-0.1 0, 0.0 -0.917 10.3-166.9-118.1 108.8 2.3 -37.0 58.7 4 33 A P T 3 S+ 0 0 32 0, 0.0 -1,-0.1 0, 0.0 444,-0.1 0.526 94.8 46.6 -67.9 -5.9 1.2 -39.0 55.6 5 34 A A T 3 S+ 0 0 47 2,-0.1 231,-0.1 232,-0.0 232,-0.0 0.120 80.5 148.7-121.0 17.9 -1.2 -36.2 54.7 6 35 A E < - 0 0 59 -3,-1.8 231,-2.4 229,-0.1 2,-0.3 -0.225 29.6-156.3 -59.1 140.6 1.2 -33.3 55.2 7 36 A K B -a 237 0A 92 229,-0.2 2,-0.3 231,-0.0 231,-0.2 -0.832 22.8-101.5-120.2 155.1 0.6 -30.3 52.9 8 37 A Y - 0 0 9 229,-2.3 2,-0.6 -2,-0.3 231,-0.3 -0.593 49.4-107.1 -65.9 130.5 2.6 -27.3 51.6 9 38 A K + 0 0 130 -2,-0.3 3,-0.3 1,-0.1 -1,-0.1 -0.507 39.3 178.0 -60.6 110.6 1.7 -24.3 53.6 10 39 A M + 0 0 34 -2,-0.6 -1,-0.1 1,-0.2 73,-0.1 -0.284 49.7 110.9-103.4 43.5 -0.4 -22.2 51.3 11 40 A D + 0 0 131 71,-0.1 -1,-0.2 72,-0.1 72,-0.1 0.806 40.6 115.8 -84.4 -35.5 -0.8 -19.7 54.1 12 41 A H S S- 0 0 54 -3,-0.3 71,-0.1 70,-0.1 70,-0.1 0.236 77.8-110.2 -47.0 159.3 1.2 -16.8 52.7 13 42 A R S S+ 0 0 219 68,-0.2 2,-0.3 69,-0.1 69,-0.2 0.879 103.3 41.3 -57.3 -40.5 -0.4 -13.4 51.9 14 43 A R E S-b 82 0B 60 67,-2.1 69,-1.1 1,-0.1 40,-0.1 -0.811 70.4-141.4-111.7 152.0 0.2 -14.0 48.2 15 44 A R E - 0 0 5 38,-0.7 69,-1.8 -2,-0.3 68,-0.3 0.887 57.9-115.0 -71.9 -41.2 -0.3 -17.1 46.1 16 45 A G E -b 84 0B 1 37,-0.4 39,-2.5 67,-0.2 2,-0.4 -0.735 36.0 -49.3 129.7 179.4 2.9 -16.3 44.1 17 46 A I E -bc 85 55B 18 67,-0.5 69,-2.5 -2,-0.2 2,-0.6 -0.735 35.7-157.5 -93.8 135.5 3.9 -15.4 40.5 18 47 A A E -bc 86 56B 0 37,-1.4 39,-3.0 -2,-0.4 2,-0.4 -0.945 13.9-162.1-109.9 110.4 2.8 -17.3 37.4 19 48 A L E -bc 87 57B 0 67,-3.5 69,-3.5 -2,-0.6 2,-0.4 -0.778 6.9-173.0 -93.9 132.0 5.2 -16.7 34.6 20 49 A I E -bc 88 58B 0 37,-2.6 39,-2.0 -2,-0.4 2,-0.7 -0.974 10.0-166.1-129.8 121.0 4.1 -17.4 31.0 21 50 A F E -bc 89 59B 0 67,-2.7 69,-2.7 -2,-0.4 2,-0.6 -0.881 12.0-167.3-107.2 104.5 6.4 -17.3 28.0 22 51 A N E -bc 90 60B 1 37,-2.5 39,-2.8 -2,-0.7 2,-0.5 -0.810 4.2-172.8 -97.5 121.0 4.3 -17.4 24.8 23 52 A H + 0 0 0 67,-2.7 3,-0.1 -2,-0.6 37,-0.1 -0.953 16.9 159.2-120.2 119.1 6.1 -18.0 21.6 24 53 A E + 0 0 24 -2,-0.5 11,-2.4 1,-0.2 2,-0.3 0.779 65.5 14.5-108.1 -39.4 4.2 -17.7 18.3 25 54 A R - 0 0 126 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.856 68.5-141.7-136.2 171.4 6.9 -17.2 15.6 26 55 A F - 0 0 18 6,-0.4 76,-0.2 -2,-0.3 75,-0.1 -0.916 31.0 -73.4-142.1 162.7 10.6 -17.6 15.3 27 56 A F >> - 0 0 38 74,-2.7 3,-2.1 -2,-0.3 4,-0.8 -0.253 46.1-122.7 -53.2 127.4 13.9 -16.3 13.9 28 57 A W G >4 S+ 0 0 151 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.796 110.1 53.5 -42.5 -39.1 14.1 -17.0 10.1 29 58 A H G 34 S+ 0 0 91 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.694 97.7 61.2 -79.3 -20.0 17.3 -18.9 10.5 30 59 A L G <4 S- 0 0 33 -3,-2.1 -1,-0.3 71,-0.2 -2,-0.2 0.670 94.1-150.2 -73.1 -15.4 15.9 -21.4 13.1 31 60 A T << + 0 0 121 -3,-0.8 -3,-0.1 -4,-0.8 -2,-0.1 0.900 37.3 155.4 41.3 54.7 13.5 -22.3 10.4 32 61 A L - 0 0 42 -5,-0.4 -6,-0.4 105,-0.0 -1,-0.2 -0.914 41.9-116.7-110.3 136.6 10.8 -23.2 12.9 33 62 A P - 0 0 45 0, 0.0 103,-0.1 0, 0.0 59,-0.0 -0.267 35.0 -95.1 -69.5 154.8 7.1 -23.1 11.9 34 63 A E - 0 0 86 1,-0.1 -9,-0.2 -9,-0.1 2,-0.2 -0.192 25.1-138.1 -60.3 159.7 4.5 -20.7 13.5 35 64 A R > - 0 0 0 -11,-2.4 3,-1.5 101,-0.1 4,-0.2 -0.523 24.3-167.9-122.0 63.7 2.5 -22.0 16.4 36 65 A R T 3 S+ 0 0 115 1,-0.2 107,-0.2 -2,-0.2 139,-0.1 -0.241 71.5 34.3 -54.6 133.2 -1.0 -20.6 15.6 37 66 A G T 3> S+ 0 0 11 137,-0.2 4,-1.2 138,-0.1 141,-0.3 0.370 81.4 112.0 101.1 -1.6 -3.4 -20.9 18.5 38 67 A T H <> S+ 0 0 0 -3,-1.5 4,-2.4 1,-0.2 -2,-0.1 0.784 71.8 59.6 -74.2 -27.1 -0.7 -20.4 21.2 39 68 A C H > S+ 0 0 46 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.868 101.3 54.6 -68.0 -36.0 -2.3 -17.0 22.1 40 69 A A H > S+ 0 0 27 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.900 109.3 47.8 -61.2 -41.8 -5.5 -18.8 23.0 41 70 A D H X S+ 0 0 0 -4,-1.2 4,-3.2 2,-0.2 5,-0.3 0.929 110.3 52.9 -61.8 -46.7 -3.4 -21.0 25.3 42 71 A R H X S+ 0 0 52 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.927 113.3 41.8 -54.6 -51.1 -1.8 -18.0 26.8 43 72 A D H X S+ 0 0 69 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.906 114.2 51.8 -65.8 -43.3 -5.1 -16.3 27.6 44 73 A N H X S+ 0 0 22 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.946 113.4 44.5 -57.2 -50.2 -6.7 -19.5 28.8 45 74 A L H X S+ 0 0 0 -4,-3.2 4,-1.9 1,-0.2 5,-0.3 0.879 110.8 56.5 -60.4 -39.8 -3.7 -20.0 31.1 46 75 A T H X S+ 0 0 38 -4,-2.3 4,-1.6 -5,-0.3 -2,-0.2 0.924 109.9 43.1 -59.3 -47.3 -3.8 -16.4 32.2 47 76 A R H X S+ 0 0 114 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.917 113.5 49.8 -67.4 -43.8 -7.4 -16.5 33.3 48 77 A R H X S+ 0 0 68 -4,-2.0 4,-0.6 1,-0.2 -1,-0.2 0.828 113.5 44.1 -70.4 -34.4 -7.2 -19.8 35.2 49 78 A F H <>S+ 0 0 1 -4,-1.9 5,-2.9 2,-0.2 -1,-0.2 0.814 111.2 54.1 -80.7 -31.0 -4.1 -19.0 37.2 50 79 A S H ><5S+ 0 0 52 -4,-1.6 3,-2.3 -5,-0.3 -2,-0.2 0.937 106.1 53.3 -61.3 -46.6 -5.4 -15.5 38.1 51 80 A D H 3<5S+ 0 0 124 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.762 105.1 54.9 -61.2 -25.5 -8.6 -17.2 39.4 52 81 A L T 3<5S- 0 0 11 -4,-0.6 -1,-0.3 -5,-0.1 -2,-0.2 0.416 129.5 -99.5 -87.1 1.0 -6.3 -19.3 41.6 53 82 A G T < 5S+ 0 0 41 -3,-2.3 -38,-0.7 1,-0.3 -37,-0.4 0.525 72.5 147.6 99.2 7.5 -4.8 -16.2 42.9 54 83 A F < - 0 0 10 -5,-2.9 2,-1.3 -39,-0.2 -1,-0.3 -0.468 53.6-126.8 -79.0 146.2 -1.6 -16.0 40.9 55 84 A E E -c 17 0B 95 -39,-2.5 -37,-1.4 -2,-0.2 2,-0.2 -0.750 38.7-150.4 -86.6 89.0 0.1 -12.7 39.8 56 85 A V E -c 18 0B 34 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.446 17.9-174.3 -73.8 130.1 0.2 -13.7 36.1 57 86 A K E -c 19 0B 61 -39,-3.0 -37,-2.6 -2,-0.2 2,-0.3 -0.951 5.9-167.3-128.3 112.7 3.0 -12.2 34.0 58 87 A C E -c 20 0B 47 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.750 8.4-177.1-103.9 144.1 3.0 -12.8 30.3 59 88 A F E -c 21 0B 39 -39,-2.0 -37,-2.5 -2,-0.3 2,-0.5 -0.991 13.4-149.2-139.1 130.9 5.8 -12.3 27.7 60 89 A N E -c 22 0B 70 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.1 -0.883 68.4 -22.1-108.6 122.1 5.5 -12.8 24.0 61 90 A D S S- 0 0 41 -39,-2.8 -1,-0.2 -2,-0.5 2,-0.2 0.846 76.9-179.8 57.2 42.7 8.3 -13.9 21.7 62 91 A L - 0 0 28 -3,-0.2 39,-2.0 -40,-0.2 40,-0.2 -0.500 29.3-114.4 -71.4 141.4 11.2 -12.7 23.9 63 92 A K > - 0 0 87 37,-0.2 4,-3.2 -2,-0.2 3,-0.4 -0.409 35.2 -98.3 -72.4 154.6 14.7 -13.3 22.6 64 93 A A H > S+ 0 0 0 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.857 124.9 41.9 -39.3 -53.9 16.9 -15.8 24.5 65 94 A E H > S+ 0 0 86 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.848 114.2 51.3 -71.0 -34.4 18.7 -13.1 26.4 66 95 A E H > S+ 0 0 95 -3,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.957 114.0 45.2 -60.6 -50.7 15.5 -11.1 27.1 67 96 A L H X S+ 0 0 1 -4,-3.2 4,-2.9 2,-0.2 5,-0.3 0.957 114.9 46.4 -58.5 -55.5 13.9 -14.2 28.4 68 97 A L H X S+ 0 0 2 -4,-3.1 4,-2.7 -5,-0.3 5,-0.2 0.934 112.8 50.9 -50.0 -52.7 16.9 -15.2 30.5 69 98 A L H X S+ 0 0 87 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.886 113.2 46.1 -53.8 -43.3 17.2 -11.7 31.8 70 99 A K H X S+ 0 0 60 -4,-2.4 4,-1.8 2,-0.2 3,-0.4 0.932 113.5 45.3 -70.3 -48.3 13.5 -11.6 32.8 71 100 A I H X S+ 0 0 0 -4,-2.9 4,-1.3 1,-0.2 -2,-0.2 0.873 108.3 59.2 -64.7 -35.4 13.3 -15.0 34.5 72 101 A H H X S+ 0 0 54 -4,-2.7 4,-0.7 -5,-0.3 -1,-0.2 0.840 104.4 51.5 -61.0 -34.0 16.6 -14.2 36.3 73 102 A E H >< S+ 0 0 76 -4,-1.1 3,-1.4 -3,-0.4 4,-0.4 0.951 106.4 52.0 -65.6 -50.5 14.9 -11.2 37.8 74 103 A V H 3< S+ 0 0 10 -4,-1.8 3,-0.3 1,-0.3 -1,-0.2 0.736 109.6 51.8 -60.3 -22.7 11.9 -13.2 39.0 75 104 A S H 3< S+ 0 0 6 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.670 109.1 50.0 -86.1 -18.2 14.3 -15.6 40.7 76 105 A T S << S+ 0 0 90 -3,-1.4 2,-0.3 -4,-0.7 -2,-0.2 0.234 95.4 82.9-108.3 12.3 16.2 -12.7 42.5 77 106 A V S S- 0 0 91 -4,-0.4 2,-0.2 -3,-0.3 44,-0.1 -0.736 93.5 -84.4-104.3 165.1 13.1 -11.0 44.0 78 107 A S + 0 0 74 -2,-0.3 -2,-0.1 1,-0.1 -1,-0.1 -0.450 40.3 169.0 -74.0 135.7 11.5 -12.2 47.2 79 108 A H > + 0 0 0 -2,-0.2 3,-2.8 -4,-0.1 -1,-0.1 0.189 55.6 105.2-118.7 6.1 8.9 -15.0 47.2 80 109 A A T 3 S+ 0 0 58 1,-0.3 -2,-0.1 -68,-0.0 42,-0.0 0.716 78.4 59.0 -55.4 -18.6 9.0 -15.2 51.0 81 110 A D T 3 S+ 0 0 80 -69,-0.1 -67,-2.1 -68,-0.1 -1,-0.3 0.533 103.1 66.4 -86.8 -10.2 5.7 -13.5 50.6 82 111 A A E < S-b 14 0B 0 -3,-2.8 -67,-0.2 39,-0.2 -66,-0.2 -0.664 72.2-130.4-123.9 166.7 4.1 -16.2 48.6 83 112 A D E S- 0 0 1 -69,-1.1 2,-0.3 -68,-0.3 -67,-0.2 0.852 80.8 -34.5 -79.2 -39.3 3.0 -19.9 48.6 84 113 A C E -b 16 0B 0 -69,-1.8 -67,-0.5 41,-0.2 2,-0.3 -0.878 55.5-103.9-165.3-171.2 4.7 -21.0 45.4 85 114 A F E -bd 17 127B 0 41,-2.1 43,-3.1 -2,-0.3 2,-0.4 -1.000 20.1-165.7-143.3 138.8 5.9 -20.3 41.9 86 115 A V E -bd 18 128B 0 -69,-2.5 -67,-3.5 -2,-0.3 2,-0.4 -0.978 5.0-178.6-127.2 136.8 4.7 -21.2 38.4 87 116 A C E -bd 19 129B 0 41,-2.7 43,-2.8 -2,-0.4 2,-0.4 -0.979 6.8-165.8-137.7 125.1 6.4 -21.0 35.1 88 117 A V E -bd 20 130B 0 -69,-3.5 -67,-2.7 -2,-0.4 2,-0.5 -0.894 4.0-162.3-113.8 137.3 4.9 -21.9 31.7 89 118 A F E +bd 21 131B 5 41,-2.8 43,-2.7 -2,-0.4 2,-0.6 -0.967 8.8 178.1-120.4 118.6 6.7 -22.4 28.4 90 119 A L E +bd 22 132B 0 -69,-2.7 -67,-2.7 -2,-0.5 2,-0.2 -0.829 45.8 83.7-119.3 90.9 4.7 -22.3 25.2 91 120 A S E S- d 0 133B 1 41,-1.4 43,-0.7 -2,-0.6 2,-0.2 -0.829 80.5 -64.4-159.3-169.2 7.1 -22.8 22.3 92 121 A H E + d 0 134B 2 7,-0.2 7,-2.5 -2,-0.2 2,-0.3 -0.600 53.7 176.2 -87.6 162.6 9.0 -25.3 20.2 93 122 A G E -M 98 0C 2 41,-1.6 2,-0.3 5,-0.3 5,-0.2 -0.984 21.0-159.5-161.4 165.7 11.7 -27.5 21.8 94 123 A E E > -M 97 0C 76 3,-2.5 3,-3.1 -2,-0.3 55,-0.2 -0.955 60.1 -40.8-155.7 134.7 14.1 -30.3 21.4 95 124 A G B 3 S-o 149 0D 7 53,-1.4 55,-2.4 -2,-0.3 53,-0.1 -0.243 127.5 -14.1 50.4-117.0 15.9 -32.7 23.8 96 125 A N T 3 S+ 0 0 49 53,-0.2 11,-2.6 55,-0.1 12,-0.4 0.457 123.3 89.3 -91.3 -3.6 16.9 -30.6 26.8 97 126 A H E < -MN 94 106C 51 -3,-3.1 -3,-2.5 9,-0.2 2,-0.3 -0.695 53.9-163.2-105.9 149.6 16.3 -27.3 25.1 98 127 A I E -MN 93 105C 1 7,-2.7 7,-3.0 -2,-0.3 2,-0.6 -0.873 29.2-111.8-119.1 158.3 13.4 -25.0 24.6 99 128 A Y E - 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