==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-JUL-10 3O0U . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.FRADERA,M.VAN ZEELAND,J.C.M.UITDEHAAG . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10176.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.4 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 . 16 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 20.0 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 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 1 0 2 0 1 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 93 0, 0.0 122,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 126.3 7.1 -12.0 -13.0 2 2 A P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 124,-0.1 -0.233 360.0-118.9 -74.5 166.1 9.6 -9.4 -12.0 3 3 A D S S+ 0 0 132 1,-0.2 2,-0.3 168,-0.0 0, 0.0 0.660 99.4 26.5 -75.7 -20.4 10.1 -8.0 -8.5 4 4 A S + 0 0 72 166,-0.1 2,-0.3 2,-0.0 166,-0.2 -0.986 65.2 170.4-144.8 138.7 9.2 -4.5 -9.7 5 5 A V E -A 169 0A 32 164,-2.4 164,-2.2 -2,-0.3 2,-0.4 -0.977 11.0-176.8-152.7 134.7 7.1 -3.2 -12.6 6 6 A D E > -A 168 0A 25 -2,-0.3 3,-1.2 162,-0.2 4,-0.4 -0.901 6.9-169.6-131.9 102.0 5.8 0.3 -13.5 7 7 A Y G > >S+ 0 0 9 160,-2.7 5,-2.2 -2,-0.4 3,-0.7 0.691 82.6 74.7 -69.4 -15.7 3.6 0.4 -16.6 8 8 A R G > 5S+ 0 0 94 159,-0.3 3,-1.2 1,-0.2 -1,-0.3 0.892 94.2 52.0 -57.1 -40.8 3.8 4.2 -16.6 9 9 A K G < 5S+ 0 0 181 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.607 105.4 55.7 -74.8 -15.6 7.3 3.8 -18.0 10 10 A K G < 5S- 0 0 123 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.358 117.4-113.3 -90.6 -1.0 6.0 1.5 -20.8 11 11 A G T < 5S+ 0 0 31 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.748 81.0 124.6 76.0 26.1 3.6 4.2 -21.9 12 12 A Y < + 0 0 25 -5,-2.2 2,-0.4 155,-0.1 27,-0.2 0.458 53.6 76.4 -92.9 -3.9 0.4 2.3 -20.9 13 13 A V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.2 32,-0.1 -0.939 66.5-145.1-123.9 127.3 -1.1 4.9 -18.5 14 14 A T - 0 0 3 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.318 44.8 -69.9 -81.8 165.8 -3.0 8.1 -19.5 15 15 A P - 0 0 78 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 -0.126 62.0 -89.2 -48.7 153.1 -2.8 11.3 -17.5 16 16 A V - 0 0 16 175,-0.2 170,-0.3 -3,-0.1 2,-0.2 -0.496 49.2-155.7 -69.9 133.0 -4.4 11.4 -14.0 17 17 A K - 0 0 47 165,-0.4 168,-2.3 -2,-0.2 2,-0.5 -0.561 11.1-128.0-106.4 172.1 -8.1 12.5 -14.2 18 18 A N B -I 184 0B 94 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.935 10.1-168.3-129.4 110.6 -10.5 14.2 -11.8 19 19 A Q - 0 0 15 164,-2.9 5,-0.2 -2,-0.5 165,-0.1 0.594 29.6-166.7 -72.7 -14.2 -13.9 12.5 -11.2 20 20 A G - 0 0 38 163,-0.3 2,-1.6 1,-0.2 -1,-0.2 -0.219 56.1 -13.2 63.4-147.7 -15.1 15.6 -9.3 21 21 A Q S S+ 0 0 196 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 -0.529 112.5 90.0 -92.1 71.3 -18.3 15.5 -7.2 22 22 A a S S- 0 0 12 -2,-1.6 2,-1.6 70,-0.1 3,-0.2 -0.932 79.3-123.4-160.3 138.8 -19.6 12.2 -8.6 23 23 A G + 0 0 26 40,-2.3 42,-0.5 -2,-0.3 3,-0.3 -0.350 68.9 125.2 -83.7 56.9 -19.0 8.6 -7.3 24 24 A S >> + 0 0 0 -2,-1.6 4,-1.8 1,-0.2 3,-1.7 0.122 21.2 120.8-102.5 16.4 -17.6 7.5 -10.7 25 25 A C H 3> S+ 0 0 13 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.889 74.6 59.0 -43.4 -41.9 -14.3 6.1 -9.4 26 26 A W H 3> S+ 0 0 0 -3,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.765 103.2 49.9 -63.0 -32.8 -15.4 2.8 -10.9 27 27 A A H <> S+ 0 0 0 -3,-1.7 4,-2.8 2,-0.2 -1,-0.2 0.895 112.7 46.5 -71.1 -46.4 -15.7 4.2 -14.4 28 28 A F H X S+ 0 0 21 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.892 112.7 50.4 -63.2 -42.8 -12.2 5.8 -14.2 29 29 A S H X S+ 0 0 3 -4,-3.2 4,-1.9 -5,-0.2 -2,-0.2 0.946 113.2 47.0 -57.5 -50.8 -10.8 2.5 -12.8 30 30 A S H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.928 112.5 47.1 -58.5 -49.5 -12.4 0.6 -15.7 31 31 A V H X S+ 0 0 4 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.813 108.6 56.9 -66.0 -28.8 -11.3 3.0 -18.5 32 32 A G H X S+ 0 0 4 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.928 108.8 45.8 -65.3 -44.5 -7.7 2.9 -17.1 33 33 A A H X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.916 114.3 47.9 -61.7 -44.9 -7.6 -0.8 -17.4 34 34 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.891 108.9 55.0 -65.0 -39.6 -9.1 -0.6 -20.9 35 35 A E H X S+ 0 0 4 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.894 106.9 50.7 -58.4 -41.2 -6.6 2.1 -21.8 36 36 A G H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.874 112.3 45.4 -68.5 -38.7 -3.7 -0.1 -20.8 37 37 A Q H X S+ 0 0 23 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.843 110.6 54.7 -70.9 -35.9 -4.9 -3.1 -22.9 38 38 A L H X>S+ 0 0 6 -4,-2.4 4,-2.8 2,-0.2 6,-0.6 0.920 110.4 45.8 -65.3 -45.9 -5.6 -0.8 -25.8 39 39 A K H X5S+ 0 0 59 -4,-2.4 4,-2.0 -27,-0.2 -2,-0.2 0.946 114.0 48.6 -60.3 -48.4 -2.0 0.5 -25.8 40 40 A K H <5S+ 0 0 94 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.910 120.2 37.6 -58.4 -44.8 -0.6 -3.0 -25.4 41 41 A K H <5S+ 0 0 122 -4,-2.7 -2,-0.2 1,-0.1 -1,-0.2 0.931 133.6 18.0 -70.1 -53.0 -2.8 -4.4 -28.3 42 42 A T H <5S- 0 0 58 -4,-2.8 -3,-0.2 2,-0.2 -2,-0.2 0.569 94.2-120.9-103.5 -16.5 -2.8 -1.6 -30.8 43 43 A G S < + 0 0 0 33,-2.5 4,-0.9 -2,-0.2 33,-0.2 -0.694 32.3 178.0 -90.3 105.7 -14.9 7.8 -21.8 50 50 A P H > S+ 0 0 3 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.807 88.0 60.1 -64.4 -29.9 -15.8 7.3 -18.1 51 51 A Q H > S+ 0 0 1 36,-0.4 4,-3.0 1,-0.2 5,-0.4 0.912 95.9 59.9 -66.3 -41.7 -19.0 9.2 -18.8 52 52 A N H > S+ 0 0 0 35,-0.5 4,-1.5 1,-0.2 -1,-0.2 0.904 111.7 41.4 -47.1 -44.3 -20.0 6.6 -21.4 53 53 A L H X S+ 0 0 0 -4,-0.9 4,-2.5 2,-0.2 -2,-0.2 0.931 111.8 54.3 -71.6 -48.1 -19.9 4.1 -18.6 54 54 A V H < S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.910 117.4 36.0 -52.5 -47.0 -21.6 6.4 -16.0 55 55 A D H < S+ 0 0 13 -4,-3.0 41,-0.3 1,-0.1 -1,-0.2 0.834 126.6 34.8 -77.8 -32.8 -24.6 7.0 -18.2 56 56 A b H < S+ 0 0 14 -4,-1.5 2,-1.4 -5,-0.4 -3,-0.2 0.672 81.6 97.0-109.7 -23.0 -24.9 3.6 -19.9 57 57 A V >< - 0 0 5 -4,-2.5 3,-1.7 1,-0.2 5,-0.4 -0.570 49.0-175.6 -68.0 93.6 -23.9 0.8 -17.4 58 58 A S T 3 S+ 0 0 105 -2,-1.4 -1,-0.2 1,-0.3 -4,-0.0 0.745 78.4 60.5 -68.1 -22.1 -27.5 -0.1 -16.3 59 59 A E T 3 S+ 0 0 122 11,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.492 101.5 66.4 -80.3 -10.2 -26.1 -2.6 -13.7 60 60 A N S < S- 0 0 12 -3,-1.7 6,-0.2 -7,-0.1 8,-0.0 -0.573 85.2-121.0-108.5 177.2 -24.2 0.2 -11.9 61 61 A D > - 0 0 118 4,-1.9 3,-2.3 1,-0.3 5,-0.2 0.042 34.9-139.1-112.3 27.1 -25.4 3.2 -10.0 62 62 A G G > S+ 0 0 1 -5,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.341 84.9 1.7 61.5-121.7 -23.9 6.1 -11.9 63 63 A a G 3 S+ 0 0 38 1,-0.2 -40,-2.3 -2,-0.2 -1,-0.3 0.471 128.4 68.9 -75.6 -1.1 -22.5 8.8 -9.6 64 64 A G G < S- 0 0 66 -3,-2.3 -1,-0.2 1,-0.4 -2,-0.2 0.298 114.8 -94.4-100.9 8.5 -23.6 6.6 -6.6 65 65 A G < - 0 0 17 -3,-1.2 -4,-1.9 -42,-0.5 -1,-0.4 -0.524 46.0-173.6 113.9-177.9 -21.0 4.0 -7.4 66 66 A G - 0 0 25 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.1 -0.934 28.0 -83.2 165.9 173.9 -20.6 0.7 -9.3 67 67 A Y > - 0 0 132 -2,-0.3 4,-1.2 -8,-0.1 -8,-0.1 -0.831 20.4-139.4-107.6 147.3 -18.4 -2.3 -10.1 68 68 A M H > S+ 0 0 6 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.842 103.0 61.0 -74.4 -34.2 -15.7 -2.5 -12.8 69 69 A T H > S+ 0 0 22 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.900 104.9 49.2 -56.8 -45.0 -16.8 -6.1 -13.9 70 70 A N H > S+ 0 0 28 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.860 110.6 52.0 -62.2 -39.5 -20.2 -4.6 -14.8 71 71 A A H X S+ 0 0 1 -4,-1.2 4,-2.4 2,-0.2 -2,-0.2 0.941 108.8 48.5 -59.9 -48.3 -18.4 -1.9 -16.8 72 72 A F H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 37,-0.3 0.894 111.8 50.3 -63.9 -38.9 -16.3 -4.4 -18.7 73 73 A Q H X S+ 0 0 78 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.876 107.6 54.0 -60.1 -46.2 -19.4 -6.4 -19.5 74 74 A Y H X S+ 0 0 33 -4,-2.1 4,-3.0 2,-0.2 5,-0.3 0.973 109.4 47.7 -54.9 -53.2 -21.2 -3.2 -20.7 75 75 A V H X>S+ 0 0 0 -4,-2.4 5,-2.0 1,-0.2 4,-0.7 0.885 113.8 47.0 -58.3 -41.7 -18.4 -2.5 -23.1 76 76 A Q H ><5S+ 0 0 86 -4,-2.1 3,-1.0 2,-0.2 -1,-0.2 0.964 115.8 43.7 -61.7 -53.5 -18.3 -6.1 -24.5 77 77 A K H 3<5S+ 0 0 182 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.860 115.4 48.5 -61.8 -39.7 -22.1 -6.2 -24.9 78 78 A N H 3<5S- 0 0 37 -4,-3.0 -1,-0.3 -5,-0.2 -2,-0.2 0.581 104.7-134.5 -73.4 -14.3 -22.2 -2.8 -26.4 79 79 A R T <<5S+ 0 0 186 -3,-1.0 2,-0.2 -4,-0.7 -3,-0.2 0.830 74.2 36.1 60.7 33.8 -19.3 -3.8 -28.7 80 80 A G < - 0 0 0 -5,-2.0 2,-0.4 -6,-0.2 26,-0.2 -0.753 57.7-145.9 162.5 150.0 -17.6 -0.5 -27.9 81 81 A I E -K 105 0D 0 24,-1.9 23,-2.7 -2,-0.2 24,-1.3 -0.985 34.6-119.7-130.0 139.4 -16.6 2.3 -25.6 82 82 A D E -K 103 0D 0 -2,-0.4 -33,-2.5 21,-0.3 21,-0.2 -0.308 24.6-106.6 -72.2 154.6 -16.2 5.9 -26.9 83 83 A S B > -J 48 0C 26 19,-1.8 4,-0.8 -35,-0.2 -35,-0.3 -0.394 37.4-106.8 -64.5 157.7 -13.1 8.1 -26.7 84 84 A E T >4 S+ 0 0 42 -37,-2.3 3,-1.7 1,-0.2 -36,-0.1 0.969 123.1 52.0 -51.0 -53.1 -13.2 10.9 -24.1 85 85 A D T 34 S+ 0 0 150 -38,-0.3 -1,-0.2 1,-0.3 -37,-0.1 0.851 107.9 51.7 -54.5 -36.6 -13.7 13.4 -26.9 86 86 A A T 34 S+ 0 0 25 1,-0.3 -1,-0.3 16,-0.2 -2,-0.2 0.570 131.1 14.2 -77.2 -12.1 -16.6 11.4 -28.3 87 87 A Y S << S- 0 0 15 -3,-1.7 -35,-0.5 -4,-0.8 -36,-0.4 -0.451 91.5-155.6-163.4 71.8 -18.5 11.3 -25.0 88 88 A P - 0 0 70 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 -0.068 21.5 -99.4 -69.0 156.8 -16.9 13.8 -22.6 89 89 A Y + 0 0 44 1,-0.1 -5,-0.0 2,-0.1 -40,-0.0 -0.637 41.4 163.9 -80.0 122.7 -16.9 13.7 -18.8 90 90 A V - 0 0 75 -2,-0.5 -1,-0.1 2,-0.3 3,-0.1 0.478 44.8-127.3-113.9 -7.5 -19.4 16.0 -17.1 91 91 A G S S+ 0 0 18 1,-0.2 2,-0.3 -71,-0.1 -2,-0.1 0.708 80.9 81.6 72.4 16.8 -19.4 14.5 -13.5 92 92 A Q S S- 0 0 111 -70,-0.1 2,-0.3 -68,-0.0 -2,-0.3 -0.973 86.3-102.3-146.1 151.7 -23.2 14.0 -13.4 93 93 A E + 0 0 106 -2,-0.3 2,-0.2 -3,-0.1 -38,-0.1 -0.583 43.6 170.4 -80.3 132.8 -25.3 11.2 -14.7 94 94 A E - 0 0 92 -2,-0.3 3,-0.1 -43,-0.2 -32,-0.0 -0.752 45.2 -65.8-128.9 176.8 -27.2 11.9 -17.9 95 95 A S - 0 0 88 -2,-0.2 2,-0.4 1,-0.1 -1,-0.1 -0.281 66.2 -90.9 -66.4 151.9 -29.2 9.7 -20.3 96 96 A b + 0 0 70 -41,-0.3 -1,-0.1 1,-0.1 -44,-0.1 -0.546 51.6 168.4 -70.0 125.0 -27.2 7.2 -22.2 97 97 A M + 0 0 119 -2,-0.4 -1,-0.1 -3,-0.1 -45,-0.1 -0.375 8.0 178.5-135.5 52.2 -26.0 8.7 -25.4 98 98 A Y - 0 0 45 -46,-0.1 -11,-0.1 1,-0.1 -17,-0.0 -0.352 17.6-148.5 -63.6 139.8 -23.4 6.4 -26.8 99 99 A N > - 0 0 65 1,-0.1 3,-2.1 -13,-0.1 4,-0.3 -0.916 6.0-161.6-116.5 96.6 -21.9 7.5 -30.2 100 100 A P G > S+ 0 0 96 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.792 89.3 60.6 -56.0 -28.3 -20.9 4.5 -32.5 101 101 A T G 3 S+ 0 0 147 1,-0.2 -15,-0.0 -15,-0.1 -2,-0.0 0.706 102.3 52.9 -70.5 -18.7 -18.7 6.8 -34.7 102 102 A G G < S+ 0 0 16 -3,-2.1 -19,-1.8 -16,-0.1 -1,-0.2 0.350 74.2 141.4 -99.0 6.9 -16.5 7.7 -31.7 103 103 A K E < +K 82 0D 111 -3,-1.2 -21,-0.3 -4,-0.3 3,-0.1 -0.291 18.1 169.3 -49.4 123.3 -15.8 4.1 -30.7 104 104 A A E + 0 0 23 -23,-2.7 2,-0.3 1,-0.3 -22,-0.2 0.524 59.3 9.6-115.9 -12.7 -12.1 3.9 -29.5 105 105 A A E -K 81 0D 7 -24,-1.3 -24,-1.9 -30,-0.0 -1,-0.3 -0.969 57.1-146.1-160.4 166.1 -12.0 0.4 -28.0 106 106 A K - 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