==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-DEC-09 3KW9 . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.C.M.UITDEHAAG,M.VAN ZEELAND . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10007.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 18.6 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 14 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 1 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 0 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 0 144 0, 0.0 3,-0.1 0, 0.0 169,-0.0 0.000 360.0 360.0 360.0 104.5 68.6 35.4 45.9 2 2 A P - 0 0 78 0, 0.0 2,-2.0 0, 0.0 0, 0.0 0.283 360.0 -33.3 -87.6-145.3 70.2 32.1 44.7 3 3 A D S S+ 0 0 102 2,-0.0 2,-0.3 167,-0.0 0, 0.0 -0.628 111.6 100.8 -76.3 84.1 68.7 29.2 42.8 4 4 A S - 0 0 44 -2,-2.0 2,-0.3 -3,-0.1 166,-0.2 -0.963 55.3-147.9-160.7 176.2 65.4 29.8 44.6 5 5 A V E -A 169 0A 29 164,-2.2 164,-2.3 -2,-0.3 2,-0.4 -0.986 2.1-168.3-156.9 146.3 61.9 31.2 44.8 6 6 A D E > -A 168 0A 23 -2,-0.3 3,-1.3 162,-0.2 162,-0.2 -0.874 5.2-167.0-139.3 99.9 59.5 32.6 47.4 7 7 A Y G > >S+ 0 0 9 160,-2.6 5,-1.6 -2,-0.4 3,-1.2 0.602 79.4 78.2 -66.3 -11.8 55.9 33.0 46.2 8 8 A R G > 5S+ 0 0 86 159,-0.3 3,-0.8 1,-0.3 -1,-0.3 0.892 95.2 49.2 -64.0 -34.6 55.0 35.2 49.1 9 9 A K G < 5S+ 0 0 177 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.437 107.0 58.2 -82.7 0.7 56.7 38.1 47.3 10 10 A K G < 5S- 0 0 106 -3,-1.2 -1,-0.2 -4,-0.1 -2,-0.2 0.357 111.9-107.6-113.3 5.7 54.8 37.3 44.1 11 11 A G T < 5S+ 0 0 39 -3,-0.8 -3,-0.1 -4,-0.3 -2,-0.1 0.673 89.7 114.1 77.3 16.8 51.2 37.6 45.2 12 12 A Y < + 0 0 30 -5,-1.6 2,-0.4 155,-0.1 -4,-0.2 0.451 65.2 66.4 -95.9 -3.6 50.7 33.8 45.0 13 13 A V - 0 0 21 -6,-0.5 -2,-0.1 -5,-0.2 3,-0.1 -0.973 69.0-148.3-126.8 130.0 50.1 33.5 48.7 14 14 A T - 0 0 7 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.353 45.9 -70.3 -84.5 169.0 47.3 34.8 50.9 15 15 A P - 0 0 89 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.199 61.6 -90.9 -58.3 152.7 47.8 35.9 54.5 16 16 A V - 0 0 20 175,-0.2 170,-0.3 -3,-0.1 2,-0.2 -0.431 46.9-155.3 -66.4 135.6 48.4 33.2 57.1 17 17 A K - 0 0 50 165,-0.4 168,-2.4 168,-0.2 2,-0.5 -0.609 12.4-130.6-109.1 170.8 45.3 31.8 58.7 18 18 A N B -I 184 0B 91 166,-0.3 166,-0.2 -2,-0.2 3,-0.1 -0.968 6.6-161.8-125.9 113.1 44.5 30.1 62.0 19 19 A Q > - 0 0 13 164,-2.8 3,-0.8 -2,-0.5 165,-0.1 0.691 29.8-159.0 -67.0 -18.0 42.5 26.8 61.8 20 20 A G T 3 - 0 0 39 163,-0.3 -1,-0.2 1,-0.2 4,-0.1 -0.441 57.5 -24.4 73.6-147.6 41.7 27.1 65.5 21 21 A Q T 3 S+ 0 0 200 70,-0.1 -1,-0.2 -2,-0.1 -2,-0.1 0.804 114.0 100.1 -69.5 -29.9 40.6 24.0 67.4 22 22 A a S < S- 0 0 5 -3,-0.8 2,-2.0 69,-0.3 42,-0.1 -0.305 77.2-131.2 -62.2 133.1 39.4 22.4 64.1 23 23 A G B +j 64 0C 23 40,-1.6 42,-0.9 1,-0.2 3,-0.3 -0.400 64.2 130.1 -84.1 63.3 41.7 19.8 62.5 24 24 A S >> + 0 0 0 -2,-2.0 4,-1.9 1,-0.2 3,-1.2 0.064 15.7 122.4-105.6 22.5 41.4 21.5 59.1 25 25 A C H 3> S+ 0 0 15 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.867 75.5 57.7 -51.7 -38.1 45.0 21.8 58.1 26 26 A W H 3> S+ 0 0 1 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.824 105.1 49.8 -62.9 -33.4 44.2 19.8 55.0 27 27 A A H <> S+ 0 0 0 -3,-1.2 4,-2.5 2,-0.2 -1,-0.2 0.880 112.4 45.8 -73.3 -40.9 41.5 22.4 54.0 28 28 A F H X S+ 0 0 26 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.903 113.7 50.4 -68.2 -39.3 43.9 25.3 54.4 29 29 A S H X S+ 0 0 3 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.937 112.5 46.6 -61.9 -47.8 46.6 23.5 52.5 30 30 A S H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.933 113.0 48.3 -60.7 -49.1 44.2 22.7 49.7 31 31 A V H X S+ 0 0 4 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.894 108.1 56.6 -60.3 -39.9 42.9 26.2 49.5 32 32 A G H X S+ 0 0 3 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.912 110.1 43.3 -58.5 -43.2 46.5 27.5 49.5 33 33 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.904 114.2 50.5 -70.0 -40.8 47.4 25.4 46.5 34 34 A L H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.924 108.9 52.1 -61.7 -44.2 44.1 26.3 44.7 35 35 A E H X S+ 0 0 5 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.913 107.1 53.3 -58.7 -43.5 44.7 30.0 45.3 36 36 A G H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.898 110.3 46.1 -60.4 -40.6 48.2 29.8 43.9 37 37 A Q H X S+ 0 0 13 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.771 107.0 58.4 -74.8 -23.8 46.9 28.2 40.6 38 38 A L H X>S+ 0 0 16 -4,-1.7 4,-2.8 2,-0.2 6,-0.6 0.914 109.6 45.0 -69.1 -40.7 44.2 30.8 40.4 39 39 A K H X5S+ 0 0 58 -4,-2.0 4,-1.7 3,-0.2 -2,-0.2 0.901 113.2 50.1 -67.9 -42.2 46.9 33.5 40.4 40 40 A K H <5S+ 0 0 64 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.913 119.8 35.9 -63.7 -42.9 49.0 31.6 37.9 41 41 A K H <5S+ 0 0 122 -4,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.888 133.8 20.7 -80.2 -41.2 46.1 31.1 35.5 42 42 A T H <5S- 0 0 73 -4,-2.8 -3,-0.2 2,-0.3 -2,-0.2 0.608 94.0-121.1-106.0 -16.0 44.1 34.4 35.9 43 43 A G S < + 0 0 0 33,-3.1 4,-1.1 -2,-0.2 33,-0.2 -0.651 34.8 176.8 -87.0 108.6 36.8 28.8 51.5 50 50 A P H > S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.850 88.0 57.8 -69.9 -35.1 38.4 26.2 53.8 51 51 A Q H > S+ 0 0 0 36,-0.4 4,-3.2 1,-0.2 5,-0.3 0.875 98.0 59.6 -62.2 -40.0 35.0 25.8 55.5 52 52 A N H > S+ 0 0 0 35,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.917 110.8 42.4 -54.7 -43.9 33.4 24.9 52.1 53 53 A L H X S+ 0 0 0 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.920 113.0 51.3 -70.9 -44.9 35.8 22.0 52.0 54 54 A V H < S+ 0 0 1 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.930 118.0 38.7 -56.5 -47.2 35.4 21.1 55.7 55 55 A D H < S+ 0 0 9 -4,-3.2 41,-0.4 1,-0.1 -1,-0.2 0.710 127.0 31.4 -78.0 -24.4 31.6 21.0 55.3 56 56 A b H < S+ 0 0 11 -4,-1.6 2,-1.6 -5,-0.3 -2,-0.2 0.598 86.3 91.7-115.7 -12.3 31.3 19.4 51.9 57 57 A V >< - 0 0 7 -4,-2.4 3,-1.8 1,-0.2 5,-0.4 -0.658 50.2-180.0 -86.7 86.9 34.2 17.0 51.2 58 58 A S T 3 S+ 0 0 116 -2,-1.6 -1,-0.2 1,-0.3 -4,-0.0 0.738 74.3 65.9 -58.9 -27.6 32.5 13.9 52.5 59 59 A E T 3 S+ 0 0 135 11,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.718 100.2 65.8 -69.0 -18.4 35.5 11.7 51.8 60 60 A N S < S- 0 0 19 -3,-1.8 6,-0.2 -7,-0.2 3,-0.1 -0.407 88.3-120.0 -97.2 176.5 37.3 13.6 54.5 61 61 A D > - 0 0 110 4,-2.3 3,-2.0 1,-0.3 2,-0.2 0.104 35.2-138.5-106.4 23.2 36.7 13.9 58.2 62 62 A G T > S+ 0 0 1 -5,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.388 86.0 1.3 60.5-124.2 36.0 17.6 58.6 63 63 A a T 3 S+ 0 0 43 1,-0.3 -40,-1.6 -2,-0.2 -1,-0.3 0.402 128.3 71.1 -76.9 5.8 37.7 18.8 61.8 64 64 A G B < S-j 23 0C 51 -3,-2.0 -1,-0.3 1,-0.4 -2,-0.2 0.168 114.7 -87.5-105.0 15.4 39.0 15.3 62.3 65 65 A G < - 0 0 22 -3,-1.2 -4,-2.3 -42,-0.9 -1,-0.4 -0.330 48.1-174.9 105.8 170.9 41.4 15.5 59.4 66 66 A G - 0 0 25 -6,-0.2 2,-0.3 -5,-0.2 -6,-0.1 -0.943 27.6 -88.0 171.4 171.3 41.4 14.8 55.7 67 67 A Y > - 0 0 135 -2,-0.3 4,-1.1 1,-0.1 -8,-0.0 -0.816 19.1-140.8-105.7 143.9 43.4 14.6 52.4 68 68 A M H > S+ 0 0 6 -2,-0.3 4,-2.4 1,-0.2 3,-0.3 0.891 102.6 57.2 -67.7 -40.8 44.2 17.4 50.0 69 69 A T H > S+ 0 0 21 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.903 104.0 53.9 -58.8 -38.4 43.7 15.3 46.9 70 70 A N H > S+ 0 0 27 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.862 108.2 50.9 -61.3 -36.3 40.2 14.5 48.1 71 71 A A H X S+ 0 0 0 -4,-1.1 4,-2.3 -3,-0.3 -2,-0.2 0.923 108.7 49.8 -67.4 -44.7 39.5 18.2 48.4 72 72 A F H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 37,-0.2 0.893 109.7 52.1 -61.3 -39.2 40.8 18.8 44.8 73 73 A Q H X S+ 0 0 70 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.873 108.5 51.7 -64.0 -38.8 38.6 16.0 43.5 74 74 A Y H X S+ 0 0 34 -4,-1.7 4,-3.3 2,-0.2 5,-0.3 0.944 107.1 50.6 -63.2 -51.2 35.6 17.6 45.2 75 75 A V H X>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 4,-0.8 0.909 113.1 48.8 -54.5 -41.6 36.2 21.0 43.7 76 76 A Q H ><5S+ 0 0 81 -4,-2.0 3,-0.6 2,-0.2 -2,-0.2 0.949 116.2 39.6 -63.1 -52.0 36.4 19.3 40.3 77 77 A K H 3<5S+ 0 0 189 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.836 116.0 52.1 -68.3 -32.2 33.2 17.3 40.7 78 78 A N H 3<5S- 0 0 47 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.612 107.3-129.0 -78.8 -12.0 31.4 20.2 42.4 79 79 A R T <<5S+ 0 0 162 -4,-0.8 2,-0.2 -3,-0.6 -3,-0.2 0.843 75.2 8.5 65.1 35.2 32.4 22.4 39.5 80 80 A G < - 0 0 0 -5,-2.5 2,-0.4 -6,-0.2 26,-0.2 -0.674 62.0-124.4 144.8 160.7 33.8 25.0 41.9 81 81 A I E -L 105 0E 0 24,-2.0 23,-2.8 -2,-0.2 24,-0.8 -0.992 34.9-115.1-134.9 139.4 34.7 26.1 45.4 82 82 A D E -L 103 0E 0 -2,-0.4 -33,-3.1 21,-0.3 21,-0.2 -0.290 27.9-108.9 -73.5 159.4 33.4 29.2 47.2 83 83 A S B > -K 48 0D 12 19,-1.5 4,-1.6 -35,-0.3 -35,-0.3 -0.395 31.9-108.7 -80.2 164.2 35.5 32.3 48.2 84 84 A E T 4 S+ 0 0 42 -37,-3.3 -36,-0.1 1,-0.2 -1,-0.1 0.897 119.8 53.2 -60.6 -41.2 36.2 32.9 51.9 85 85 A D T 4 S+ 0 0 124 -38,-0.4 -1,-0.2 1,-0.2 -37,-0.1 0.869 111.1 44.6 -63.1 -39.1 33.8 35.8 51.8 86 86 A A T 4 S+ 0 0 54 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.739 129.6 25.8 -77.9 -23.8 30.9 33.8 50.4 87 87 A Y S < S- 0 0 5 -4,-1.6 -35,-0.4 15,-0.1 -36,-0.4 -0.605 88.8-156.5-144.1 76.2 31.5 30.9 52.7 88 88 A P - 0 0 70 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 -0.069 21.3-107.4 -54.6 147.2 33.3 32.2 56.0 89 89 A Y + 0 0 49 1,-0.1 -5,-0.0 2,-0.1 -40,-0.0 -0.669 37.2 169.7 -82.4 125.1 35.4 30.0 58.2 90 90 A V - 0 0 75 -2,-0.5 -1,-0.1 2,-0.2 3,-0.1 0.395 44.7-122.8-115.0 -0.9 33.8 29.1 61.6 91 91 A G S S+ 0 0 22 1,-0.1 2,-0.3 -71,-0.1 -69,-0.3 0.744 83.1 77.0 66.4 26.2 36.2 26.5 62.8 92 92 A Q S S- 0 0 129 -70,-0.1 -2,-0.2 -71,-0.1 2,-0.1 -0.927 86.9 -99.8-162.9 137.8 33.6 23.7 63.2 93 93 A E + 0 0 109 -2,-0.3 2,-0.3 -39,-0.1 -38,-0.1 -0.383 45.3 168.0 -66.2 137.7 31.9 21.4 60.8 94 94 A E - 0 0 57 -43,-0.2 3,-0.1 -2,-0.1 -4,-0.0 -0.826 47.2 -60.8-137.5 172.1 28.4 22.4 59.7 95 95 A S S S- 0 0 106 -2,-0.3 2,-0.2 1,-0.1 -39,-0.1 -0.271 71.0 -86.4 -58.4 145.4 26.0 21.2 57.0 96 96 A b + 0 0 70 -41,-0.4 -1,-0.1 1,-0.1 -44,-0.1 -0.355 48.5 177.8 -57.7 120.5 27.4 21.7 53.5 97 97 A M + 0 0 113 -2,-0.2 -1,-0.1 -3,-0.1 -45,-0.1 0.001 14.6 159.4-115.1 25.8 26.4 25.3 52.4 98 98 A Y - 0 0 46 -46,-0.2 -11,-0.0 1,-0.1 -17,-0.0 -0.237 18.1-170.3 -53.6 135.0 28.0 25.5 49.0 99 99 A N > - 0 0 77 1,-0.1 3,-2.1 0, 0.0 4,-0.1 -0.962 18.0-151.2-132.6 113.5 26.5 28.2 46.9 100 100 A P G > S+ 0 0 86 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.711 93.0 69.3 -56.4 -23.8 27.4 28.4 43.2 101 101 A T G 3 S+ 0 0 123 1,-0.3 -15,-0.0 -15,-0.1 0, 0.0 0.760 100.0 50.4 -69.0 -19.6 26.9 32.1 43.0 102 102 A G G < S+ 0 0 14 -3,-2.1 -19,-1.5 -16,-0.1 -1,-0.3 0.268 78.0 141.9 -99.5 10.8 29.9 32.5 45.2 103 103 A K E < +L 82 0E 92 -3,-1.5 -21,-0.3 -21,-0.2 3,-0.1 -0.280 18.4 169.8 -53.7 130.3 32.2 30.2 43.1 104 104 A A E - 0 0 22 -23,-2.8 2,-0.3 1,-0.4 -22,-0.2 0.379 61.0 -4.7-126.4 -0.7 35.7 31.7 43.0 105 105 A A E -L 81 0E 5 -24,-0.8 -24,-2.0 -26,-0.1 -1,-0.4 -0.948 54.4-167.2-179.0 164.9 37.7 29.0 41.4 106 106 A K - 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