==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-OCT-05 2BDL . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.M.SHEWCHUK . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10177.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 62.3 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 . 17 7.9 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 . 43 20.0 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 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 . 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 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 90 0, 0.0 122,-0.1 0, 0.0 121,-0.0 0.000 360.0 360.0 360.0 136.6 102.4 113.1 171.6 2 2 A P - 0 0 66 0, 0.0 3,-0.1 0, 0.0 124,-0.1 -0.214 360.0-120.5 -67.0 160.1 104.8 110.2 171.1 3 3 A D S S+ 0 0 134 1,-0.2 2,-0.3 168,-0.0 0, 0.0 0.746 96.4 12.5 -68.3 -26.3 105.6 108.7 167.7 4 4 A S + 0 0 72 166,-0.1 2,-0.3 2,-0.0 166,-0.2 -0.987 62.8 171.2-155.1 137.6 104.4 105.3 168.9 5 5 A V E -A 169 0A 29 164,-2.5 164,-1.9 -2,-0.3 2,-0.5 -0.958 10.9-168.2-151.7 138.4 102.5 103.9 171.9 6 6 A D E > -A 168 0A 23 -2,-0.3 3,-1.3 162,-0.2 4,-0.3 -0.912 3.9-168.4-129.3 103.5 101.1 100.4 172.7 7 7 A Y T 3 >S+ 0 0 13 160,-2.3 5,-2.1 -2,-0.5 3,-0.5 0.600 82.9 72.7 -70.9 -13.1 98.7 100.3 175.8 8 8 A R T > 5S+ 0 0 91 159,-0.3 3,-0.9 1,-0.2 -1,-0.3 0.849 96.7 51.3 -63.3 -36.7 98.8 96.5 175.8 9 9 A K T < 5S+ 0 0 179 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.546 104.8 58.0 -78.6 -10.0 102.4 96.7 177.1 10 10 A K T 3 5S- 0 0 110 -3,-0.5 -1,-0.2 -4,-0.3 -2,-0.2 0.379 116.7-111.7 -96.1 -0.2 101.1 99.1 179.8 11 11 A G T < 5S+ 0 0 29 -3,-0.9 -3,-0.2 -4,-0.2 -2,-0.1 0.747 84.3 121.0 74.7 26.2 98.6 96.5 181.2 12 12 A Y < + 0 0 29 -5,-2.1 2,-0.5 155,-0.1 27,-0.2 0.512 56.1 73.8 -94.3 -9.4 95.6 98.5 180.0 13 13 A V - 0 0 20 -6,-0.4 3,-0.1 -5,-0.2 -2,-0.1 -0.930 66.6-146.3-120.6 127.0 94.1 95.9 177.8 14 14 A T - 0 0 5 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.298 45.3 -72.1 -76.4 165.6 92.2 92.6 178.7 15 15 A P - 0 0 79 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.218 61.3 -88.3 -56.3 152.3 92.5 89.4 176.7 16 16 A V - 0 0 16 175,-0.2 170,-0.2 -3,-0.1 2,-0.2 -0.403 48.2-150.3 -61.5 134.1 90.7 89.3 173.3 17 17 A K - 0 0 55 165,-0.4 168,-2.4 168,-0.2 2,-0.5 -0.598 9.8-129.5-104.6 166.5 87.1 88.1 173.6 18 18 A N B -I 184 0B 101 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.953 12.2-170.0-120.4 111.5 84.8 86.2 171.2 19 19 A Q - 0 0 15 164,-2.6 3,-0.1 -2,-0.5 5,-0.1 0.583 26.6-164.4 -73.4 -13.1 81.3 87.8 170.6 20 20 A G - 0 0 45 163,-0.3 2,-1.3 1,-0.2 -1,-0.2 -0.208 55.9 -17.7 59.9-149.3 80.0 84.7 168.8 21 21 A Q S S+ 0 0 198 2,-0.1 2,-0.3 70,-0.1 -1,-0.2 -0.446 109.2 96.3 -91.8 62.3 76.9 84.9 166.7 22 22 A a S S- 0 0 7 -2,-1.3 2,-3.0 -3,-0.1 42,-0.1 -0.957 78.0-124.2-148.8 128.0 75.5 88.1 168.2 23 23 A G B +j 64 0C 31 40,-1.9 42,-0.9 -2,-0.3 3,-0.3 -0.290 69.3 126.4 -71.8 60.7 75.9 91.6 166.7 24 24 A S >> + 0 0 0 -2,-3.0 4,-1.7 1,-0.2 3,-1.5 0.123 17.0 121.0-110.4 19.0 77.4 92.9 169.9 25 25 A C H 3> S+ 0 0 19 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.840 74.7 59.4 -48.7 -38.9 80.7 94.4 168.7 26 26 A W H 3> S+ 0 0 1 -3,-0.3 4,-1.8 1,-0.2 -1,-0.3 0.799 104.1 49.7 -62.0 -33.4 79.6 97.8 170.0 27 27 A A H <> S+ 0 0 0 -3,-1.5 4,-2.8 2,-0.2 -1,-0.2 0.894 111.7 47.1 -74.2 -42.2 79.3 96.4 173.6 28 28 A F H X S+ 0 0 25 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.873 112.7 50.8 -65.4 -38.3 82.8 94.8 173.4 29 29 A S H X S+ 0 0 3 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.903 113.2 45.2 -62.2 -44.2 84.2 98.1 172.0 30 30 A S H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.937 112.5 49.4 -66.3 -50.4 82.5 100.1 174.9 31 31 A V H X S+ 0 0 5 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.875 109.0 55.3 -55.4 -40.4 83.7 97.6 177.6 32 32 A G H X S+ 0 0 4 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.897 109.3 44.8 -60.5 -45.2 87.2 97.8 176.2 33 33 A A H X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.893 114.6 49.5 -65.4 -41.8 87.4 101.6 176.5 34 34 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.878 107.0 55.7 -64.5 -39.6 85.9 101.4 180.0 35 35 A E H X S+ 0 0 6 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.853 107.2 49.8 -60.1 -38.5 88.4 98.7 181.0 36 36 A G H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.906 110.9 47.9 -67.8 -43.8 91.3 101.1 180.0 37 37 A Q H X S+ 0 0 21 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.818 109.6 54.4 -67.7 -31.5 89.9 104.0 182.0 38 38 A L H X>S+ 0 0 13 -4,-2.0 4,-2.8 2,-0.2 5,-0.6 0.911 107.8 49.2 -66.1 -44.6 89.4 101.7 185.0 39 39 A K H X5S+ 0 0 57 -4,-1.8 4,-1.7 -27,-0.2 -2,-0.2 0.906 112.0 48.9 -59.0 -45.4 93.1 100.6 184.9 40 40 A K H <5S+ 0 0 98 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.887 118.5 38.8 -62.7 -41.1 94.2 104.2 184.7 41 41 A K H <5S+ 0 0 143 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.903 132.6 19.4 -78.2 -43.8 92.0 105.4 187.6 42 42 A T H <5S- 0 0 82 -4,-2.8 -3,-0.2 2,-0.2 -2,-0.2 0.631 93.4-122.1-106.1 -20.8 92.3 102.4 190.0 43 43 A G S < + 0 0 0 33,-2.3 4,-0.9 -2,-0.2 33,-0.1 -0.678 32.0 177.5 -93.5 109.6 80.3 93.0 181.1 50 50 A P H > S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.839 88.3 60.2 -66.1 -33.5 79.3 93.3 177.5 51 51 A Q H > S+ 0 0 1 36,-0.4 4,-2.7 1,-0.2 5,-0.3 0.901 95.8 60.2 -62.1 -42.8 76.1 91.4 178.3 52 52 A N H > S+ 0 0 0 35,-0.5 4,-1.7 1,-0.2 -1,-0.2 0.917 111.1 42.0 -45.0 -47.8 75.1 94.1 180.8 53 53 A L H X S+ 0 0 0 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.935 110.8 53.7 -70.5 -48.4 75.1 96.5 177.8 54 54 A V H < S+ 0 0 6 -4,-2.4 8,-0.2 1,-0.2 -2,-0.2 0.917 118.3 36.6 -49.8 -49.0 73.4 94.2 175.3 55 55 A D H < S+ 0 0 24 -4,-2.7 41,-0.3 1,-0.1 -1,-0.2 0.819 125.7 34.1 -75.0 -35.1 70.4 93.6 177.6 56 56 A b H < S+ 0 0 14 -4,-1.7 2,-1.3 -5,-0.3 -3,-0.2 0.662 82.8 96.0-108.4 -21.6 70.1 97.0 179.3 57 57 A V >< - 0 0 7 -4,-2.3 3,-1.4 -5,-0.2 5,-0.4 -0.619 49.0-176.3 -76.1 96.9 71.0 99.8 176.8 58 58 A S T 3 S+ 0 0 115 -2,-1.3 -1,-0.2 1,-0.3 -4,-0.0 0.669 78.0 60.5 -71.3 -18.9 67.4 100.6 175.6 59 59 A E T 3 S+ 0 0 115 11,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.433 102.7 64.9 -89.7 1.0 68.7 103.1 173.0 60 60 A N S < S- 0 0 11 -3,-1.4 6,-0.2 -7,-0.1 5,-0.0 -0.641 85.7-121.2-112.6 175.1 70.6 100.3 171.3 61 61 A D > - 0 0 117 4,-2.2 3,-2.5 1,-0.3 5,-0.1 -0.095 33.3-138.7-115.3 34.6 69.4 97.2 169.5 62 62 A G T > S+ 0 0 4 -5,-0.4 3,-1.1 1,-0.3 -1,-0.3 -0.224 85.5 3.9 56.1-120.2 71.1 94.3 171.4 63 63 A a T 3 S+ 0 0 30 1,-0.2 -40,-1.9 -39,-0.1 -1,-0.3 0.371 129.2 66.9 -78.9 4.9 72.4 91.6 169.1 64 64 A G B < S-j 23 0C 59 -3,-2.5 -1,-0.2 1,-0.4 -2,-0.2 0.133 114.7 -84.0-110.2 18.1 71.3 93.8 166.2 65 65 A G < - 0 0 22 -3,-1.1 -4,-2.2 -42,-0.9 -1,-0.4 -0.329 46.8-173.8 109.1 171.5 73.8 96.6 166.7 66 66 A G - 0 0 25 -6,-0.2 2,-0.4 -5,-0.1 -6,-0.1 -0.944 28.0 -89.5 172.1 170.1 74.3 99.8 168.7 67 67 A Y > - 0 0 138 -2,-0.3 4,-1.2 -8,-0.1 3,-0.2 -0.824 21.2-139.5-105.2 142.1 76.3 103.0 169.4 68 68 A M H > S+ 0 0 7 -2,-0.4 4,-2.1 1,-0.2 5,-0.2 0.850 103.1 57.9 -66.2 -36.8 79.2 103.2 171.9 69 69 A T H > S+ 0 0 26 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.839 103.3 53.6 -64.3 -34.8 78.1 106.6 173.2 70 70 A N H > S+ 0 0 30 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 108.3 50.8 -63.5 -38.2 74.7 105.2 174.1 71 71 A A H X S+ 0 0 0 -4,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.890 110.6 47.6 -66.1 -41.2 76.5 102.5 176.1 72 72 A F H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 37,-0.3 0.901 111.7 51.1 -66.8 -40.5 78.6 105.2 178.0 73 73 A Q H X S+ 0 0 50 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.886 109.4 50.9 -61.9 -41.8 75.5 107.2 178.6 74 74 A Y H X S+ 0 0 33 -4,-2.1 4,-3.3 2,-0.2 5,-0.2 0.931 108.2 50.8 -61.1 -47.9 73.7 104.1 180.1 75 75 A V H X>S+ 0 0 0 -4,-2.1 5,-2.0 1,-0.2 4,-0.6 0.868 112.4 48.6 -60.6 -37.2 76.6 103.3 182.4 76 76 A Q H ><5S+ 0 0 82 -4,-1.8 3,-0.8 3,-0.2 -2,-0.2 0.968 115.3 41.6 -64.5 -55.7 76.5 107.0 183.7 77 77 A K H 3<5S+ 0 0 129 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.900 116.7 48.8 -60.1 -44.2 72.8 107.1 184.3 78 78 A N H 3<5S- 0 0 51 -4,-3.3 -1,-0.3 -5,-0.2 -2,-0.2 0.631 105.6-133.7 -68.0 -16.2 72.8 103.6 185.8 79 79 A R T <<5S+ 0 0 181 -3,-0.8 2,-0.2 -4,-0.6 -3,-0.2 0.855 72.2 26.2 59.4 39.2 75.7 104.6 188.0 80 80 A G < - 0 0 0 -5,-2.0 2,-0.3 -6,-0.2 26,-0.2 -0.744 59.3-136.2 156.2 158.0 77.6 101.4 187.2 81 81 A I E -L 105 0E 0 24,-1.9 23,-2.7 -2,-0.2 24,-1.2 -0.992 32.4-120.0-133.9 139.7 78.4 98.4 185.0 82 82 A D E -L 103 0E 0 -2,-0.3 -33,-2.3 21,-0.3 21,-0.2 -0.303 26.4-109.6 -71.9 159.0 78.9 94.9 186.3 83 83 A S B > -K 48 0D 28 19,-1.6 4,-0.9 -35,-0.3 -35,-0.3 -0.394 36.9-102.5 -74.1 165.9 82.0 92.8 185.9 84 84 A E T >4 S+ 0 0 46 -37,-2.5 3,-0.7 1,-0.2 -36,-0.1 0.908 121.5 54.8 -56.0 -44.0 82.0 89.9 183.5 85 85 A D T 34 S+ 0 0 149 -38,-0.4 -1,-0.2 1,-0.2 -37,-0.1 0.855 108.1 46.6 -60.3 -39.9 81.6 87.4 186.4 86 86 A A T 34 S+ 0 0 30 1,-0.3 -1,-0.2 16,-0.3 -2,-0.2 0.611 131.3 21.3 -79.6 -14.2 78.5 89.1 187.8 87 87 A Y S << S- 0 0 14 -4,-0.9 -35,-0.5 -3,-0.7 -36,-0.4 -0.458 89.7-162.0-151.5 67.7 76.8 89.3 184.4 88 88 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.038 23.5-101.8 -63.8 160.0 78.4 86.7 182.1 89 89 A Y + 0 0 46 1,-0.1 -5,-0.0 2,-0.1 -40,-0.0 -0.676 41.5 162.9 -87.8 127.5 78.3 86.8 178.3 90 90 A V - 0 0 74 -2,-0.4 -1,-0.1 2,-0.2 3,-0.1 0.411 47.1-124.7-121.2 -5.8 75.8 84.4 176.6 91 91 A G S S+ 0 0 20 1,-0.2 2,-0.3 -71,-0.1 -70,-0.1 0.788 78.1 88.4 66.2 30.8 75.6 85.9 173.1 92 92 A Q S S- 0 0 108 -70,-0.1 2,-0.3 -30,-0.0 -2,-0.2 -0.976 82.7 -97.8-150.9 153.9 71.9 86.4 173.0 93 93 A E + 0 0 117 -2,-0.3 2,-0.3 -3,-0.1 -38,-0.1 -0.572 46.7 165.4 -76.3 132.1 69.4 89.1 174.1 94 94 A E - 0 0 99 -2,-0.3 3,-0.1 -43,-0.2 -32,-0.0 -0.884 44.8 -73.9-136.3 167.8 67.8 88.6 177.5 95 95 A S - 0 0 90 -2,-0.3 2,-0.4 1,-0.1 -39,-0.1 -0.265 64.0 -87.3 -60.9 152.2 65.8 90.9 179.9 96 96 A b + 0 0 71 -41,-0.3 -1,-0.1 1,-0.1 -44,-0.1 -0.502 51.0 169.4 -69.1 118.2 67.9 93.4 181.8 97 97 A M + 0 0 119 -2,-0.4 -1,-0.1 -3,-0.1 2,-0.1 -0.416 8.1 178.1-127.4 54.7 69.2 91.8 185.0 98 98 A Y - 0 0 46 -46,-0.1 -11,-0.1 1,-0.1 -17,-0.0 -0.386 16.4-152.3 -59.9 131.3 71.7 94.4 186.3 99 99 A N > - 0 0 67 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.900 6.6-162.5-112.1 100.8 73.2 93.2 189.6 100 100 A P G > S+ 0 0 94 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.758 88.6 62.8 -54.4 -28.6 74.3 96.2 191.8 101 101 A T G 3 S+ 0 0 145 1,-0.2 -15,-0.0 -15,-0.1 -2,-0.0 0.704 101.0 53.5 -68.8 -20.7 76.5 93.9 194.0 102 102 A G G < S+ 0 0 13 -3,-2.1 -19,-1.6 -16,-0.1 -16,-0.3 0.379 75.6 139.0 -95.7 3.2 78.6 93.1 191.0 103 103 A K E < +L 82 0E 106 -3,-1.1 -21,-0.3 -4,-0.3 3,-0.1 -0.222 17.0 165.1 -52.7 130.2 79.4 96.7 190.0 104 104 A A E + 0 0 31 -23,-2.7 2,-0.3 1,-0.3 -22,-0.2 0.469 58.8 11.9-129.0 -11.4 83.0 97.0 189.0 105 105 A A E -L 81 0E 7 -24,-1.2 -24,-1.9 -30,-0.0 -1,-0.3 -0.983 56.4-151.6-161.0 162.9 83.2 100.4 187.2 106 106 A K - 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