==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-MAR-04 1SNK . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.E.BOROS,D.N.DEATON,A.M.HASSELL,R.B.MCFADYEN,A.B.MILLER, . 214 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10289.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 59.8 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 . 38 17.8 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 . 1 0.5 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 . 20 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 19.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 1 0 0 1 0 0 2 0 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 . 3 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 1 0 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 2 A P 0 0 93 0, 0.0 3,-0.1 0, 0.0 124,-0.1 0.000 360.0 360.0 360.0 139.2 -4.5 60.6 88.3 2 3 A D + 0 0 140 1,-0.2 2,-0.3 123,-0.0 123,-0.0 0.855 360.0 4.6 -62.9 -41.6 -2.8 61.0 84.9 3 4 A S - 0 0 74 166,-0.1 2,-0.4 122,-0.0 -1,-0.2 -0.989 63.4-168.3-150.8 139.9 -1.4 57.4 84.6 4 5 A V E +A 168 0A 14 164,-2.1 164,-2.5 -2,-0.3 2,-0.2 -0.986 13.5 168.9-133.6 140.4 -1.8 54.2 86.7 5 6 A D E > -A 167 0A 25 -2,-0.4 3,-2.3 162,-0.2 4,-0.3 -0.677 10.7-170.8-148.7 88.0 0.0 50.9 86.6 6 7 A Y G > >S+ 0 0 9 160,-2.9 5,-2.1 1,-0.3 3,-1.3 0.686 82.4 72.8 -54.8 -20.1 -0.8 48.7 89.6 7 8 A R G > 5S+ 0 0 99 1,-0.3 3,-0.8 159,-0.2 -1,-0.3 0.842 90.8 60.3 -64.2 -29.8 2.0 46.2 88.6 8 9 A K G < 5S+ 0 0 172 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.642 107.2 44.0 -72.3 -15.5 4.4 48.9 89.8 9 10 A K G < 5S- 0 0 133 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.365 116.6-110.5-108.2 0.7 3.0 48.8 93.4 10 11 A G T < 5S+ 0 0 27 -3,-0.8 -3,-0.2 -4,-0.5 -2,-0.1 0.870 78.2 130.0 72.7 38.0 2.8 45.0 93.5 11 12 A Y < + 0 0 39 -5,-2.1 2,-0.4 155,-0.1 27,-0.2 0.487 55.3 75.3 -96.7 -8.1 -1.0 44.8 93.5 12 13 A V - 0 0 21 -6,-0.4 3,-0.1 -5,-0.1 19,-0.0 -0.925 66.9-148.4-116.4 130.1 -1.1 42.2 90.7 13 14 A T - 0 0 4 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.324 44.2 -68.3 -83.6 170.3 -0.3 38.5 90.8 14 15 A P - 0 0 87 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.069 59.0 -88.1 -58.3 159.7 1.2 36.5 88.0 15 16 A V - 0 0 25 175,-0.2 170,-0.3 -3,-0.1 167,-0.1 -0.519 47.6-155.9 -70.7 129.3 -0.6 35.7 84.7 16 17 A K - 0 0 44 165,-0.4 168,-3.0 -2,-0.3 2,-0.4 -0.386 9.5-128.1 -98.3-179.1 -2.6 32.5 84.9 17 18 A N B -H 183 0B 92 166,-0.3 166,-0.3 -2,-0.1 168,-0.0 -0.980 1.8-151.4-136.3 119.6 -3.8 30.2 82.2 18 19 A Q - 0 0 14 164,-2.5 3,-0.4 -2,-0.4 5,-0.2 0.725 30.8-164.5 -60.8 -24.7 -7.5 29.1 81.9 19 20 A G - 0 0 43 1,-0.2 2,-0.3 163,-0.2 -1,-0.2 -0.479 63.0 -19.9 72.2-144.3 -6.5 25.8 80.4 20 21 A Q S S+ 0 0 190 -2,-0.1 2,-0.4 70,-0.1 -1,-0.2 -0.145 120.2 93.9 -90.3 39.7 -9.4 23.9 78.7 21 22 A a S S- 0 0 6 -3,-0.4 2,-1.8 -2,-0.3 42,-0.1 -0.995 73.6-136.7-139.0 133.3 -11.9 26.0 80.6 22 23 A G + 0 0 31 40,-1.2 3,-0.4 -2,-0.4 43,-0.1 -0.303 60.4 131.6 -82.7 55.5 -13.8 29.2 79.8 23 24 A S >> + 0 0 0 -2,-1.8 4,-2.2 1,-0.2 3,-0.5 -0.024 16.3 125.9 -97.6 29.2 -13.2 30.5 83.3 24 25 A C H 3> S+ 0 0 15 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.866 73.8 55.5 -54.4 -37.5 -12.0 33.9 82.3 25 26 A W H 3> S+ 0 0 1 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.871 105.1 50.7 -65.6 -37.6 -14.6 35.5 84.6 26 27 A A H <> S+ 0 0 0 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.939 113.7 46.3 -65.3 -43.6 -13.3 33.5 87.6 27 28 A F H X S+ 0 0 15 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.927 111.8 50.2 -62.1 -45.8 -9.8 34.8 86.8 28 29 A S H X S+ 0 0 4 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.928 112.0 49.2 -56.8 -47.6 -11.1 38.4 86.3 29 30 A S H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.872 111.6 47.0 -61.3 -43.1 -12.9 38.2 89.6 30 31 A V H X S+ 0 0 5 -4,-2.3 4,-3.4 1,-0.2 5,-0.3 0.920 107.5 57.3 -68.9 -40.9 -9.9 36.9 91.6 31 32 A G H X S+ 0 0 4 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.895 109.2 45.4 -55.1 -44.1 -7.6 39.4 90.1 32 33 A A H >X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 3,-0.6 0.957 115.0 47.5 -64.0 -50.3 -9.8 42.3 91.3 33 34 A L H 3X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.3 -2,-0.2 0.862 107.7 55.8 -57.7 -39.5 -10.1 40.6 94.8 34 35 A E H 3X S+ 0 0 4 -4,-3.4 4,-1.6 1,-0.2 -1,-0.3 0.825 107.5 52.0 -64.5 -29.9 -6.3 40.1 94.9 35 36 A G H S+ 0 0 8 -4,-1.7 4,-2.9 -5,-0.2 5,-0.6 0.879 107.7 46.1 -75.4 -40.7 -6.4 42.3 99.4 38 39 A K H X5S+ 0 0 52 -4,-1.6 4,-1.7 -3,-0.3 -2,-0.2 0.922 114.4 48.8 -67.3 -44.1 -3.0 43.8 98.7 39 40 A K H <5S+ 0 0 95 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.890 118.6 40.2 -61.5 -42.6 -4.2 47.3 99.3 40 41 A K H <5S+ 0 0 136 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.902 133.8 14.1 -75.5 -45.7 -5.9 46.3 102.5 41 42 A T H <5S- 0 0 63 -4,-2.9 -3,-0.2 2,-0.2 -2,-0.2 0.670 90.5-118.8-109.8 -21.7 -3.4 43.9 104.1 42 43 A G S < + 0 0 0 33,-2.6 4,-1.1 -2,-0.2 33,-0.2 -0.615 37.5 175.9 -83.8 101.3 -8.9 30.5 94.2 49 50 A P H > S+ 0 0 1 0, 0.0 4,-2.2 0, 0.0 3,-0.3 0.873 88.1 55.9 -63.9 -36.3 -10.4 30.7 90.7 50 51 A Q H > S+ 0 0 1 36,-0.4 4,-2.7 1,-0.2 5,-0.3 0.825 96.1 62.7 -65.1 -36.4 -11.6 27.1 91.2 51 52 A N H > S+ 0 0 3 35,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.907 110.9 40.6 -57.1 -39.5 -13.5 28.1 94.3 52 53 A L H X S+ 0 0 0 -4,-1.1 4,-2.4 -3,-0.3 -2,-0.2 0.894 111.4 53.8 -77.0 -41.7 -15.6 30.3 92.1 53 54 A V H < S+ 0 0 3 -4,-2.2 8,-0.2 1,-0.2 -2,-0.2 0.931 117.2 39.7 -58.2 -44.0 -15.9 27.9 89.2 54 55 A D H < S+ 0 0 14 -4,-2.7 41,-0.4 1,-0.1 -1,-0.2 0.791 126.9 29.4 -76.3 -32.2 -17.2 25.3 91.6 55 56 A b H < S+ 0 0 15 -4,-1.6 2,-2.1 -5,-0.3 -3,-0.2 0.752 85.2 94.0-106.2 -27.1 -19.4 27.4 93.9 56 57 A V >< + 0 0 6 -4,-2.4 3,-1.5 1,-0.2 5,-0.4 -0.486 48.6 175.8 -70.5 86.5 -20.9 30.4 92.0 57 58 A S T 3 S+ 0 0 99 -2,-2.1 -1,-0.2 1,-0.3 -5,-0.0 0.792 71.2 69.3 -63.9 -31.1 -24.1 28.6 91.1 58 59 A E T 3 S+ 0 0 145 -3,-0.2 -1,-0.3 11,-0.1 -2,-0.1 0.721 104.3 56.6 -60.6 -17.5 -25.6 31.7 89.5 59 60 A N S < S- 0 0 21 -3,-1.5 6,-0.2 10,-0.1 -6,-0.0 -0.158 86.4-122.1 -99.5-163.8 -22.9 31.1 86.9 60 61 A D > - 0 0 101 4,-1.6 3,-2.7 1,-0.3 4,-0.2 -0.057 32.4-139.8-137.1 35.5 -22.0 28.2 84.6 61 62 A G G > S+ 0 0 2 -5,-0.4 3,-2.6 1,-0.3 -1,-0.3 -0.099 85.4 8.1 45.5-128.3 -18.4 27.3 85.5 62 63 A a G 3 S+ 0 0 39 1,-0.3 -40,-1.2 -39,-0.1 -1,-0.3 0.597 125.4 67.1 -58.0 -12.2 -16.4 26.4 82.4 63 64 A G G < S- 0 0 60 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.570 117.6 -92.3 -86.0 -8.8 -19.3 27.5 80.2 64 65 A G < - 0 0 24 -3,-2.6 -4,-1.6 -4,-0.2 -1,-0.3 -0.431 46.6-172.2 119.6 165.7 -18.8 31.1 81.3 65 66 A G - 0 0 21 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.1 -0.955 24.9 -89.4-172.3-172.6 -20.1 33.5 84.0 66 67 A Y > - 0 0 142 -2,-0.3 4,-1.1 1,-0.1 -8,-0.0 -0.948 18.5-137.2-124.4 144.4 -20.2 37.0 85.4 67 68 A M H > S+ 0 0 10 -2,-0.4 4,-2.4 1,-0.2 3,-0.3 0.888 101.0 59.6 -62.5 -44.2 -18.0 38.9 87.8 68 69 A T H > S+ 0 0 26 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.933 105.2 49.9 -50.0 -51.5 -20.7 40.5 89.9 69 70 A N H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.831 108.3 53.6 -56.9 -36.9 -22.2 37.1 90.8 70 71 A A H X S+ 0 0 0 -4,-1.1 4,-2.5 -3,-0.3 -1,-0.2 0.929 110.5 46.4 -65.3 -44.5 -18.8 36.0 91.9 71 72 A F H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 37,-0.3 0.879 111.3 51.8 -65.0 -38.5 -18.5 39.0 94.1 72 73 A Q H X S+ 0 0 80 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.896 110.3 50.9 -63.8 -39.1 -22.0 38.4 95.4 73 74 A Y H X S+ 0 0 37 -4,-2.3 4,-3.3 1,-0.2 5,-0.3 0.962 107.8 49.2 -62.6 -55.1 -20.9 34.8 96.1 74 75 A V H <>S+ 0 0 0 -4,-2.5 5,-2.6 1,-0.2 32,-0.5 0.835 114.2 48.1 -55.3 -34.2 -17.8 35.6 98.1 75 76 A Q H ><5S+ 0 0 88 -4,-1.7 3,-0.6 3,-0.2 -1,-0.2 0.941 115.5 42.3 -71.7 -48.1 -19.8 38.1 100.2 76 77 A K H 3<5S+ 0 0 176 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.837 115.2 50.3 -66.2 -35.5 -22.6 35.6 100.9 77 78 A N T 3<5S- 0 0 75 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.563 109.3-125.9 -80.3 -9.3 -20.2 32.8 101.5 78 79 A R T < 5S+ 0 0 188 -3,-0.6 -3,-0.2 -4,-0.4 2,-0.2 0.862 74.8 3.9 66.7 34.6 -18.3 35.0 103.9 79 80 A G < - 0 0 4 -5,-2.6 2,-0.4 -6,-0.2 26,-0.2 -0.629 61.7-117.9 141.8 160.8 -15.0 34.4 102.0 80 81 A I E -J 104 0D 0 24,-1.9 23,-2.7 -2,-0.2 24,-1.0 -0.981 30.9-123.4-131.4 142.2 -13.0 32.9 99.2 81 82 A D E -J 102 0D 14 -2,-0.4 -33,-2.6 21,-0.3 21,-0.2 -0.237 28.2-108.3 -77.9 172.3 -10.2 30.4 99.5 82 83 A S B > -I 47 0C 22 19,-1.0 4,-1.6 -35,-0.3 -35,-0.3 -0.567 29.3-106.9 -96.2 165.5 -6.6 30.9 98.2 83 84 A E T 4 S+ 0 0 37 -37,-2.1 3,-0.1 1,-0.2 -36,-0.1 0.907 120.2 54.1 -57.9 -41.5 -5.2 29.1 95.1 84 85 A D T 4 S+ 0 0 147 -38,-0.4 -1,-0.2 1,-0.2 -37,-0.1 0.905 113.0 39.9 -62.4 -41.6 -3.1 27.0 97.5 85 86 A A T 4 S+ 0 0 35 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.678 132.1 26.9 -81.4 -17.0 -6.0 25.7 99.6 86 87 A Y S < S- 0 0 11 -4,-1.6 -36,-0.4 -3,-0.1 -35,-0.4 -0.564 89.6-159.0-146.3 70.5 -8.3 25.3 96.5 87 88 A P - 0 0 74 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.090 22.5-104.4 -56.1 148.5 -6.0 24.7 93.5 88 89 A Y + 0 0 46 1,-0.1 -5,-0.0 2,-0.1 -40,-0.0 -0.606 37.6 170.7 -78.4 124.7 -7.1 25.2 89.9 89 90 A V - 0 0 72 -2,-0.4 -1,-0.1 2,-0.3 3,-0.1 0.547 44.7-120.6-111.2 -9.9 -7.9 22.1 87.9 90 91 A G S S+ 0 0 14 1,-0.2 2,-0.3 -71,-0.1 -70,-0.1 0.646 82.3 72.4 82.2 15.3 -9.5 23.5 84.7 91 92 A Q S S- 0 0 111 -70,-0.1 2,-0.4 -72,-0.0 -2,-0.3 -0.973 88.1 -92.0-154.3 158.4 -12.9 21.8 85.0 92 93 A E + 0 0 106 -2,-0.3 2,-0.2 -32,-0.1 -38,-0.1 -0.629 49.0 168.4 -80.9 128.3 -16.0 22.2 87.1 93 94 A E - 0 0 83 -2,-0.4 2,-0.1 -43,-0.2 3,-0.1 -0.684 43.8 -64.5-126.6-179.5 -16.2 20.0 90.2 94 95 A S - 0 0 83 -2,-0.2 2,-0.4 1,-0.1 -39,-0.1 -0.400 63.7 -94.6 -68.3 144.8 -18.3 19.8 93.3 95 96 A b - 0 0 70 -41,-0.4 2,-0.3 -42,-0.1 -1,-0.1 -0.470 46.7-155.5 -64.2 115.3 -18.1 22.8 95.6 96 97 A M - 0 0 99 -2,-0.4 2,-0.5 -3,-0.1 -1,-0.0 -0.664 6.7-144.1 -95.3 150.7 -15.5 21.9 98.3 97 98 A Y - 0 0 187 -2,-0.3 3,-0.1 -16,-0.0 -2,-0.0 -0.966 10.0-166.7-117.5 117.5 -15.3 23.4 101.8 98 99 A N > - 0 0 50 -2,-0.5 3,-1.3 1,-0.1 4,-0.5 -0.908 9.5-157.8-107.6 107.7 -11.8 24.0 103.2 99 100 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.755 98.8 29.8 -52.7 -29.8 -12.0 24.8 107.0 100 101 A T T 3 S+ 0 0 140 1,-0.1 -15,-0.1 -15,-0.1 -2,-0.0 0.339 98.8 94.4-112.5 3.1 -8.6 26.5 106.9 101 102 A G < + 0 0 3 -3,-1.3 -19,-1.0 -16,-0.1 -16,-0.2 0.654 45.6 117.3 -73.5 -20.3 -8.9 27.8 103.3 102 103 A K E +J 81 0D 129 -4,-0.5 -21,-0.3 -21,-0.2 3,-0.1 -0.228 23.6 157.5 -52.6 131.4 -10.3 31.3 103.7 103 104 A A E + 0 0 28 -23,-2.7 2,-0.3 1,-0.4 -22,-0.2 0.392 61.4 11.2-136.4 -5.4 -7.9 33.9 102.4 104 105 A A E -J 80 0D 8 -24,-1.0 -24,-1.9 -26,-0.1 -1,-0.4 -0.976 59.4-145.0-166.4 162.8 -10.0 37.0 101.6 105 106 A K - 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