==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-FEB-12 4DMY . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.G.DOSSETTER,H.BEELEY,J.BOWYER,C.R.COOK,J.J.CRAWFORD,J.E.FI . 430 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19527.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 18.8 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 26 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 20.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.6 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 0 0 2 0 0 0 4 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 PARALLEL BRIDGES PER LADDER . 8 4 1 1 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 . 2 0 0 0 0 0 0 2 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 81 0, 0.0 122,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 141.5 -8.5 44.6 25.0 2 2 A P - 0 0 73 0, 0.0 3,-0.1 0, 0.0 124,-0.1 -0.241 360.0-116.3 -63.9 158.5 -11.8 42.7 24.8 3 3 A D S S+ 0 0 139 1,-0.2 2,-0.3 168,-0.0 0, 0.0 0.838 100.1 18.3 -68.1 -30.4 -12.2 39.6 26.9 4 4 A S - 0 0 78 166,-0.1 2,-0.3 122,-0.0 166,-0.2 -0.995 65.4-177.3-141.3 145.7 -12.5 37.6 23.7 5 5 A V E +A 169 0A 17 164,-2.2 164,-2.2 -2,-0.3 2,-0.2 -0.993 5.5 176.5-136.8 141.3 -11.6 38.1 20.1 6 6 A D E > -A 168 0A 19 -2,-0.3 3,-1.3 162,-0.2 162,-0.2 -0.756 8.4-172.2-148.1 98.7 -12.1 35.9 17.0 7 7 A Y G > >S+ 0 0 17 160,-2.9 5,-2.0 1,-0.3 3,-1.2 0.678 81.5 72.5 -68.4 -16.8 -11.0 37.3 13.7 8 8 A R G > 5S+ 0 0 95 159,-0.3 3,-0.8 1,-0.2 -1,-0.3 0.842 95.0 54.3 -62.4 -33.4 -12.6 34.4 11.8 9 9 A K G < 5S+ 0 0 175 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.537 106.9 52.4 -72.2 -11.5 -15.9 36.0 12.6 10 10 A K G < 5S- 0 0 131 -3,-1.2 -1,-0.2 -4,-0.2 -2,-0.2 0.249 116.3-108.0-112.5 6.3 -14.8 39.3 11.1 11 11 A G T < 5S+ 0 0 31 -3,-0.8 -3,-0.2 -4,-0.2 -2,-0.1 0.763 86.1 118.7 73.2 28.0 -13.7 37.9 7.7 12 12 A Y < + 0 0 36 -5,-2.0 2,-0.5 155,-0.1 -4,-0.2 0.412 59.1 74.5 -96.8 -3.7 -9.9 38.4 8.4 13 13 A V - 0 0 22 -6,-0.4 3,-0.1 -5,-0.2 -2,-0.1 -0.950 67.0-148.3-123.7 126.0 -9.1 34.7 8.1 14 14 A T - 0 0 3 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.324 44.9 -70.6 -82.2 165.9 -8.9 32.6 4.9 15 15 A P - 0 0 84 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.166 60.5 -89.0 -53.1 154.0 -9.8 28.9 4.8 16 16 A V - 0 0 18 175,-0.2 170,-0.3 -3,-0.1 2,-0.2 -0.406 48.2-157.1 -63.7 135.9 -7.5 26.4 6.4 17 17 A K - 0 0 48 165,-0.4 168,-2.5 168,-0.2 2,-0.5 -0.651 12.1-128.1-107.3 172.0 -4.8 25.1 4.1 18 18 A N B -I 184 0B 94 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.974 10.5-168.7-126.6 114.9 -2.7 22.0 4.0 19 19 A Q > - 0 0 13 164,-2.9 3,-0.8 -2,-0.5 5,-0.1 0.637 29.7-161.8 -72.4 -16.5 1.1 22.3 3.8 20 20 A G T 3 - 0 0 34 163,-0.3 -1,-0.2 1,-0.2 4,-0.1 -0.357 56.4 -25.2 65.9-142.6 1.4 18.5 3.1 21 21 A Q T 3 S+ 0 0 195 70,-0.1 -1,-0.2 2,-0.1 2,-0.1 0.733 110.5 100.9 -82.1 -21.1 4.8 16.9 3.6 22 22 A a S < S- 0 0 7 -3,-0.8 2,-1.6 69,-0.2 3,-0.1 -0.367 77.3-127.2 -64.6 135.9 6.8 20.1 3.0 23 23 A G B +j 64 0C 23 40,-1.4 42,-0.6 1,-0.2 3,-0.3 -0.376 68.7 125.0 -79.6 58.5 8.1 21.9 6.1 24 24 A S >> + 0 0 0 -2,-1.6 4,-1.7 1,-0.2 3,-1.4 0.101 19.5 121.1-107.4 18.5 6.6 25.3 5.1 25 25 A C H 3> S+ 0 0 16 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.864 73.4 59.9 -49.3 -39.3 4.6 26.0 8.2 26 26 A W H 3> S+ 0 0 2 -3,-0.3 4,-1.8 1,-0.2 -1,-0.3 0.832 105.3 49.2 -59.6 -33.8 6.5 29.3 8.6 27 27 A A H <> S+ 0 0 0 -3,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.880 111.9 47.0 -70.9 -42.9 5.3 30.4 5.1 28 28 A F H X S+ 0 0 21 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.918 112.9 49.3 -66.8 -43.0 1.7 29.6 5.9 29 29 A S H X S+ 0 0 2 -4,-3.1 4,-1.9 -5,-0.2 -2,-0.2 0.940 113.0 47.3 -58.5 -46.7 1.9 31.4 9.3 30 30 A S H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.924 111.6 50.7 -59.9 -47.5 3.5 34.4 7.5 31 31 A V H X S+ 0 0 5 -4,-2.6 4,-3.1 1,-0.2 -1,-0.2 0.895 107.6 53.7 -58.8 -42.7 0.8 34.4 4.8 32 32 A G H X S+ 0 0 4 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.896 109.7 46.3 -63.2 -41.4 -2.0 34.2 7.4 33 33 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.873 114.3 48.8 -66.7 -39.2 -0.7 37.3 9.2 34 34 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.921 109.0 53.6 -64.6 -43.8 -0.3 39.1 5.9 35 35 A E H X S+ 0 0 5 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.876 108.5 50.1 -56.0 -42.8 -3.8 38.1 4.8 36 36 A G H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.921 111.8 45.8 -63.6 -46.2 -5.2 39.6 8.0 37 37 A Q H X S+ 0 0 21 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.861 110.4 54.7 -68.9 -32.9 -3.5 42.9 7.6 38 38 A L H X>S+ 0 0 11 -4,-2.5 4,-3.0 2,-0.2 5,-0.6 0.927 109.7 46.7 -63.8 -46.5 -4.5 43.1 3.9 39 39 A K H X5S+ 0 0 57 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.940 114.2 48.2 -59.5 -47.7 -8.1 42.6 4.9 40 40 A K H <5S+ 0 0 97 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.905 118.8 39.3 -59.5 -43.0 -7.8 45.2 7.6 41 41 A K H <5S+ 0 0 128 -4,-2.7 -2,-0.2 -5,-0.1 -1,-0.2 0.908 134.1 16.0 -74.2 -46.3 -6.0 47.7 5.3 42 42 A T H <5S- 0 0 82 -4,-3.0 -3,-0.2 2,-0.2 -2,-0.2 0.576 93.8-120.2-110.0 -17.7 -8.0 47.3 2.0 43 43 A G S < + 0 0 0 33,-2.2 4,-1.1 -2,-0.2 3,-0.2 -0.728 32.6 177.8 -97.1 102.7 1.1 32.6 -1.8 50 50 A P H > S+ 0 0 2 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.886 86.9 61.4 -62.0 -34.1 3.1 30.5 0.7 51 51 A Q H > S+ 0 0 0 36,-0.4 4,-2.9 1,-0.2 5,-0.3 0.862 96.3 58.8 -59.7 -38.5 5.0 28.9 -2.3 52 52 A N H > S+ 0 0 0 35,-0.4 4,-1.8 2,-0.2 5,-0.2 0.941 111.1 43.1 -54.4 -45.5 6.3 32.4 -3.2 53 53 A L H X S+ 0 0 0 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.950 112.1 51.2 -66.7 -49.7 7.9 32.5 0.3 54 54 A V H < S+ 0 0 2 -4,-2.7 8,-0.2 1,-0.2 -2,-0.2 0.932 119.9 36.8 -50.5 -48.3 9.2 28.9 0.2 55 55 A D H < S+ 0 0 14 -4,-2.9 41,-0.2 -5,-0.2 -1,-0.2 0.738 126.6 32.3 -81.0 -25.4 10.9 29.5 -3.1 56 56 A b H < S+ 0 0 14 -4,-1.8 2,-1.5 -5,-0.3 -3,-0.2 0.679 84.4 91.6-115.9 -21.2 12.1 33.1 -2.7 57 57 A V >< - 0 0 3 -4,-2.4 3,-1.0 -5,-0.2 5,-0.4 -0.625 62.0-169.4 -77.0 91.2 13.0 33.8 0.9 58 58 A S T 3 S+ 0 0 109 -2,-1.5 -1,-0.2 1,-0.3 -5,-0.0 0.762 73.9 52.7 -67.2 -31.5 16.6 32.8 0.3 59 59 A E T 3 S+ 0 0 110 -3,-0.1 -1,-0.3 11,-0.1 -2,-0.1 0.755 97.6 76.4 -76.2 -27.3 17.9 32.7 3.8 60 60 A N S < S- 0 0 15 -3,-1.0 6,-0.2 -7,-0.1 3,-0.1 -0.261 89.6-119.8 -70.9 172.9 15.1 30.4 5.1 61 61 A D > - 0 0 105 4,-2.5 3,-2.7 1,-0.3 5,-0.1 -0.038 30.5-137.0-113.3 33.6 15.4 26.7 4.1 62 62 A G T > S+ 0 0 1 -5,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.307 87.7 4.5 54.9-119.8 12.2 26.2 2.1 63 63 A a T 3 S+ 0 0 36 1,-0.2 -40,-1.4 -2,-0.1 -1,-0.3 0.512 127.2 68.8 -74.8 -5.2 10.6 22.9 3.1 64 64 A G B < S-j 23 0C 57 -3,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.397 114.3 -89.2 -92.3 1.3 13.3 22.5 5.8 65 65 A G < - 0 0 24 -3,-1.2 -4,-2.5 -42,-0.6 -1,-0.3 -0.494 47.1-176.6 119.4 172.8 12.0 25.3 7.9 66 66 A G - 0 0 31 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.1 -0.962 29.5 -84.8 175.3 175.2 12.4 29.1 8.4 67 67 A Y > - 0 0 139 -2,-0.3 4,-1.3 1,-0.1 -7,-0.1 -0.853 20.1-141.6-104.3 142.4 11.5 32.2 10.4 68 68 A M H > S+ 0 0 8 -2,-0.4 4,-2.5 2,-0.2 5,-0.2 0.865 102.5 61.7 -64.9 -37.6 8.4 34.4 9.8 69 69 A T H > S+ 0 0 23 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.919 103.4 49.6 -56.4 -41.3 10.4 37.5 10.4 70 70 A N H > S+ 0 0 35 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.869 109.4 53.3 -65.2 -36.6 12.6 36.7 7.4 71 71 A A H X S+ 0 0 0 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.916 109.1 47.0 -61.3 -48.9 9.4 36.1 5.4 72 72 A F H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 37,-0.3 0.911 111.1 52.2 -61.5 -40.9 8.0 39.5 6.2 73 73 A Q H X S+ 0 0 65 -4,-2.3 4,-2.8 -5,-0.2 5,-0.3 0.911 107.5 52.9 -63.2 -41.7 11.3 41.2 5.5 74 74 A Y H X S+ 0 0 31 -4,-2.2 4,-3.2 2,-0.2 6,-0.3 0.937 107.9 50.0 -54.3 -49.0 11.4 39.5 2.0 75 75 A V H X>S+ 0 0 0 -4,-2.0 5,-1.6 1,-0.2 4,-0.7 0.920 113.4 48.1 -62.6 -38.5 7.9 40.8 1.2 76 76 A Q H ><5S+ 0 0 77 -4,-2.2 3,-0.9 2,-0.2 -2,-0.2 0.969 117.1 38.3 -61.6 -58.5 9.1 44.3 2.2 77 77 A K H 3<5S+ 0 0 163 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.818 115.9 53.9 -66.1 -33.0 12.3 44.3 0.2 78 78 A N H 3<5S- 0 0 52 -4,-3.2 -1,-0.2 -5,-0.3 -2,-0.2 0.620 104.4-131.9 -70.9 -16.7 10.7 42.5 -2.7 79 79 A R T <<5S+ 0 0 152 -3,-0.9 2,-0.2 -4,-0.7 -3,-0.2 0.752 74.6 23.5 61.3 29.9 8.0 45.2 -2.8 80 80 A G < - 0 0 0 -5,-1.6 2,-0.3 -6,-0.3 26,-0.2 -0.839 57.2-137.2 164.7 159.8 5.4 42.4 -2.9 81 81 A I E -L 105 0E 0 24,-1.6 23,-2.9 -2,-0.2 24,-1.1 -0.983 36.0-121.8-131.7 140.0 4.0 38.9 -2.4 82 82 A D E -L 103 0E 0 -2,-0.3 -33,-2.2 21,-0.3 21,-0.2 -0.360 26.0-105.5 -75.0 159.6 2.0 37.1 -5.0 83 83 A S B > -K 48 0D 25 19,-2.1 4,-1.0 -35,-0.3 -35,-0.3 -0.426 30.6-112.6 -73.0 158.4 -1.5 35.8 -4.6 84 84 A E T >4 S+ 0 0 39 -37,-2.4 3,-0.7 1,-0.2 -36,-0.1 0.911 120.6 54.9 -55.2 -43.7 -2.0 32.0 -4.2 85 85 A D T 34 S+ 0 0 143 -38,-0.5 -1,-0.2 1,-0.2 -37,-0.1 0.883 109.9 45.6 -60.7 -37.8 -3.8 32.1 -7.6 86 86 A A T 34 S+ 0 0 50 1,-0.3 -1,-0.2 16,-0.3 -2,-0.2 0.638 132.5 18.2 -78.9 -16.9 -0.7 33.8 -9.2 87 87 A Y S << S- 0 0 11 -4,-1.0 -35,-0.4 -3,-0.7 -36,-0.4 -0.571 89.2-158.7-156.8 74.6 1.8 31.4 -7.6 88 88 A P - 0 0 71 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.175 22.7 -98.1 -70.9 159.6 0.0 28.3 -6.4 89 89 A Y + 0 0 46 1,-0.1 -5,-0.0 2,-0.1 -40,-0.0 -0.537 41.3 162.4 -80.7 131.3 1.2 25.9 -3.7 90 90 A V - 0 0 82 -2,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.442 45.0-127.7-123.1 -11.5 3.0 22.7 -4.8 91 91 A G S S+ 0 0 24 1,-0.2 2,-0.3 -71,-0.1 -69,-0.2 0.822 76.5 84.5 69.0 33.1 4.7 21.7 -1.5 92 92 A Q S S- 0 0 126 -70,-0.1 -2,-0.2 -71,-0.1 -1,-0.2 -0.958 82.3 -98.8-153.9 155.5 8.2 21.2 -2.8 93 93 A E + 0 0 102 -2,-0.3 2,-0.3 -3,-0.1 -38,-0.1 -0.467 47.0 156.3 -82.6 148.8 11.0 23.7 -3.4 94 94 A E - 0 0 59 -2,-0.2 3,-0.1 1,-0.0 -32,-0.0 -0.895 48.9 -64.7-155.1 171.7 11.8 25.0 -6.8 95 95 A S - 0 0 92 -2,-0.3 2,-0.3 1,-0.1 -39,-0.1 -0.259 67.5 -83.7 -66.5 161.1 13.4 28.1 -8.2 96 96 A b + 0 0 67 -41,-0.2 -1,-0.1 1,-0.1 -44,-0.1 -0.508 45.0 173.8 -73.5 126.9 11.9 31.5 -7.5 97 97 A M + 0 0 92 -2,-0.3 -1,-0.1 -3,-0.1 -45,-0.1 -0.049 17.7 158.1-121.8 28.5 9.1 32.4 -10.0 98 98 A Y - 0 0 43 -46,-0.1 -11,-0.1 1,-0.1 3,-0.0 -0.312 19.2-169.6 -56.7 132.4 7.9 35.6 -8.3 99 99 A N > - 0 0 81 1,-0.1 3,-2.1 -13,-0.0 4,-0.2 -0.974 20.9-147.9-127.5 118.3 6.0 37.8 -10.8 100 100 A P G > S+ 0 0 75 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.759 95.6 68.0 -60.3 -19.1 5.1 41.3 -9.9 101 101 A T G 3 S+ 0 0 126 1,-0.3 -3,-0.0 -15,-0.1 -15,-0.0 0.742 99.0 52.4 -68.8 -19.9 1.9 41.2 -12.0 102 102 A G G < S+ 0 0 12 -3,-2.1 -19,-2.1 -16,-0.1 -1,-0.3 0.325 80.7 135.9 -93.3 5.8 0.6 38.7 -9.5 103 103 A K E < +L 82 0E 58 -3,-1.5 -21,-0.3 -21,-0.2 3,-0.1 -0.262 19.9 165.1 -64.8 134.6 1.3 40.9 -6.5 104 104 A A E + 0 0 28 -23,-2.9 2,-0.3 1,-0.4 -22,-0.2 0.471 60.3 17.4-128.4 -10.1 -1.6 41.1 -4.0 105 105 A A E -L 81 0E 7 -24,-1.1 -24,-1.6 -30,-0.0 -1,-0.4 -0.977 56.4-152.2-160.7 156.0 -0.0 42.6 -0.8 106 106 A K - 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