==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JAN-97 1MEM . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.E.MCGRATH . 216 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9714.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 62.0 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 18.5 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 . 22 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 19.9 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 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 . 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 87 0, 0.0 122,-0.1 0, 0.0 121,-0.0 0.000 360.0 360.0 360.0 156.3 -4.8 -12.6 12.2 2 2 A P - 0 0 79 0, 0.0 3,-0.1 0, 0.0 124,-0.1 -0.069 360.0-116.2 -65.2 177.5 -7.5 -9.9 11.5 3 3 A D S S+ 0 0 119 1,-0.3 2,-0.3 168,-0.0 0, 0.0 0.627 97.7 25.4 -93.7 -13.4 -7.9 -8.3 8.1 4 4 A S + 0 0 67 166,-0.1 2,-0.3 164,-0.0 -1,-0.3 -0.985 62.1 175.2-151.8 134.5 -6.9 -4.8 9.3 5 5 A V E -A 169 0A 12 164,-2.3 164,-1.7 -2,-0.3 2,-0.3 -0.993 4.0-179.0-140.4 136.7 -4.8 -3.6 12.2 6 6 A D E >> -A 168 0A 25 -2,-0.3 3,-1.1 162,-0.2 4,-0.8 -0.781 8.0-172.0-141.3 95.1 -3.8 0.0 13.1 7 7 A Y T 34>S+ 0 0 10 160,-2.2 5,-2.3 -2,-0.3 6,-0.5 0.686 83.7 70.6 -61.2 -18.9 -1.6 0.4 16.1 8 8 A R T >45S+ 0 0 96 159,-0.4 3,-1.5 1,-0.2 -1,-0.3 0.956 99.4 49.0 -62.1 -42.8 -2.0 4.2 15.9 9 9 A K T <45S+ 0 0 181 -3,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.772 110.1 52.5 -65.3 -27.5 -5.6 3.6 17.0 10 10 A K T 3<5S- 0 0 102 -4,-0.8 -1,-0.3 0, 0.0 -2,-0.2 0.412 114.8-113.4 -92.1 4.6 -4.3 1.4 19.8 11 11 A G T < 5S+ 0 0 29 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.732 82.1 120.0 73.2 24.1 -1.9 4.0 21.2 12 12 A Y < + 0 0 47 -5,-2.3 2,-0.5 155,-0.1 -4,-0.2 0.429 58.5 76.7 -97.5 1.4 1.3 2.0 20.4 13 13 A V - 0 0 20 -6,-0.5 3,-0.1 -5,-0.2 -2,-0.1 -0.942 66.9-147.6-121.5 130.7 2.7 4.7 18.1 14 14 A T - 0 0 4 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.363 45.2 -71.6 -83.7 168.1 4.4 8.0 19.1 15 15 A P - 0 0 79 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.198 61.5 -87.4 -58.7 156.2 4.1 11.2 17.0 16 16 A V - 0 0 15 175,-0.2 170,-0.2 -3,-0.1 2,-0.2 -0.407 49.0-158.3 -66.7 133.7 5.9 11.4 13.7 17 17 A K - 0 0 48 165,-0.4 168,-2.2 168,-0.2 2,-0.4 -0.623 10.9-128.9-108.9 172.5 9.5 12.6 14.1 18 18 A N B -I 184 0B 80 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.986 4.8-160.9-128.8 122.0 11.9 14.3 11.6 19 19 A Q > - 0 0 9 164,-2.5 3,-1.0 -2,-0.4 5,-0.2 0.681 31.7-160.2 -73.6 -15.8 15.5 13.0 11.2 20 20 A G T 3 - 0 0 49 163,-0.3 -1,-0.2 1,-0.2 71,-0.1 -0.489 58.5 -23.9 72.7-143.5 16.5 16.3 9.7 21 21 A Q T 3 S+ 0 0 203 -2,-0.1 2,-0.4 70,-0.1 -1,-0.2 0.686 115.9 95.4 -79.3 -17.2 19.7 16.4 7.6 22 22 A a S < S- 0 0 5 -3,-1.0 2,-2.0 1,-0.1 42,-0.1 -0.611 76.0-136.7 -80.0 124.9 21.1 13.3 9.3 23 23 A G + 0 0 16 40,-0.9 3,-0.4 -2,-0.4 42,-0.2 -0.151 58.5 134.5 -76.2 49.4 20.4 10.0 7.5 24 24 A S >> + 0 0 0 -2,-2.0 4,-1.6 1,-0.2 3,-1.3 0.041 13.4 131.4 -89.1 30.2 19.5 8.3 10.8 25 25 A C H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.830 70.8 59.6 -50.2 -37.1 16.3 6.6 9.4 26 26 A W H 3> S+ 0 0 0 191,-0.5 4,-2.5 -3,-0.4 -1,-0.3 0.880 102.7 52.1 -60.4 -36.9 17.6 3.3 10.9 27 27 A A H <> S+ 0 0 0 -3,-1.3 4,-2.6 2,-0.2 5,-0.2 0.912 111.8 45.2 -68.4 -42.0 17.6 4.9 14.4 28 28 A F H X S+ 0 0 19 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.889 111.6 51.7 -69.6 -39.8 14.0 6.1 14.1 29 29 A S H X S+ 0 0 2 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.956 112.5 48.3 -59.3 -47.3 12.8 2.8 12.7 30 30 A S H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 3,-0.2 0.933 112.3 45.7 -59.0 -50.6 14.5 1.1 15.7 31 31 A V H X S+ 0 0 6 -4,-2.6 4,-3.1 1,-0.2 -1,-0.2 0.876 108.7 57.4 -64.5 -34.6 13.0 3.4 18.4 32 32 A G H X S+ 0 0 4 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.889 108.5 45.4 -62.2 -38.4 9.6 3.1 16.9 33 33 A A H X S+ 0 0 0 -4,-1.6 4,-1.8 -3,-0.2 -1,-0.2 0.897 114.3 49.2 -71.3 -39.3 9.7 -0.7 17.2 34 34 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.907 108.0 54.1 -66.2 -40.8 11.0 -0.4 20.8 35 35 A E H X S+ 0 0 5 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.867 107.0 51.9 -62.7 -35.9 8.3 2.1 21.7 36 36 A G H X S+ 0 0 0 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.942 112.4 44.2 -66.1 -45.3 5.6 -0.3 20.5 37 37 A Q H X S+ 0 0 19 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.889 111.5 54.1 -66.1 -37.3 7.0 -3.1 22.6 38 38 A L H X>S+ 0 0 10 -4,-2.7 4,-3.5 2,-0.2 5,-0.6 0.962 109.2 48.1 -60.9 -50.8 7.4 -0.8 25.6 39 39 A K H X5S+ 0 0 53 -4,-2.3 4,-2.4 1,-0.3 -2,-0.2 0.931 112.9 48.8 -54.3 -48.9 3.7 0.2 25.3 40 40 A K H <5S+ 0 0 94 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.836 117.9 41.1 -62.9 -32.2 2.7 -3.4 25.1 41 41 A K H <5S+ 0 0 67 -4,-2.3 -2,-0.2 -3,-0.2 -1,-0.2 0.897 132.6 16.1 -85.7 -39.7 4.9 -4.3 28.1 42 42 A T H <5S- 0 0 90 -4,-3.5 -3,-0.2 2,-0.3 -2,-0.2 0.529 91.3-122.6-112.0 -10.9 4.2 -1.5 30.5 43 43 A G S <> - 0 0 0 33,-2.3 3,-1.1 -2,-0.2 4,-1.0 -0.696 28.5-175.9 -95.9 108.0 15.9 8.5 21.9 50 50 A P H 3> S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 3,-0.5 0.871 88.1 63.1 -60.7 -32.7 17.2 7.9 18.3 51 51 A Q H 3> S+ 0 0 0 36,-0.4 4,-2.4 1,-0.3 5,-0.3 0.816 94.4 59.2 -61.1 -33.1 20.3 10.0 19.2 52 52 A N H <> S+ 0 0 0 -3,-1.1 4,-1.9 35,-0.3 -1,-0.3 0.919 110.9 44.4 -60.7 -39.1 21.3 7.5 21.8 53 53 A L H X S+ 0 0 0 -4,-1.0 4,-2.3 -3,-0.5 -2,-0.2 0.958 111.2 50.0 -72.3 -49.5 21.4 5.0 18.9 54 54 A V H < S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.885 118.2 40.1 -60.4 -34.9 23.3 7.2 16.4 55 55 A D H < S+ 0 0 13 -4,-2.4 41,-0.4 -5,-0.2 -1,-0.2 0.840 123.9 35.3 -80.3 -35.1 26.0 8.1 18.9 56 56 A b H < S+ 0 0 14 -4,-1.9 2,-1.5 -5,-0.3 -2,-0.2 0.589 86.2 90.3-101.0 -15.5 26.4 4.7 20.6 57 57 A V >< + 0 0 3 -4,-2.3 3,-1.6 1,-0.2 5,-0.4 -0.673 48.5 178.8 -87.3 91.4 25.9 2.0 18.0 58 58 A S T 3 S+ 0 0 123 -2,-1.5 -1,-0.2 1,-0.3 -2,-0.0 0.737 76.4 64.0 -61.5 -28.7 29.6 1.6 16.8 59 59 A E T 3 S+ 0 0 71 -3,-0.1 -1,-0.3 11,-0.1 2,-0.1 0.721 102.3 63.3 -70.8 -16.6 28.7 -1.2 14.4 60 60 A N S < S- 0 0 7 -3,-1.6 6,-0.2 -7,-0.1 5,-0.0 -0.423 86.4-121.7-100.4 174.2 26.5 1.4 12.6 61 61 A D > - 0 0 82 4,-2.7 3,-2.7 1,-0.3 5,-0.1 -0.014 32.1-137.0-110.0 31.5 27.6 4.6 10.7 62 62 A G G > S- 0 0 0 -5,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.332 86.2 -1.2 55.9-123.4 25.6 7.3 12.5 63 63 A a G 3 S+ 0 0 37 1,-0.3 -40,-0.9 -39,-0.1 -1,-0.3 0.548 128.8 69.7 -75.1 -10.0 24.2 9.7 9.9 64 64 A G G < S- 0 0 38 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.211 114.4 -88.1 -90.9 10.6 25.8 7.6 7.1 65 65 A G < + 0 0 0 -3,-1.2 -4,-2.7 -42,-0.2 -1,-0.3 -0.302 49.5 173.8 111.0 168.4 23.5 4.7 7.7 66 66 A G - 0 0 0 151,-1.2 2,-0.3 -6,-0.2 -6,-0.1 -0.978 29.3 -85.4 173.1-172.6 23.1 1.5 9.6 67 67 A Y > - 0 0 95 -2,-0.3 4,-1.1 1,-0.1 -8,-0.0 -0.923 18.7-133.6-125.3 151.6 20.8 -1.5 10.5 68 68 A M H > S+ 0 0 4 -2,-0.3 4,-2.4 1,-0.2 3,-0.2 0.886 104.2 60.2 -69.9 -36.9 18.0 -2.0 13.0 69 69 A T H > S+ 0 0 26 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.901 103.8 50.2 -59.9 -40.6 19.4 -5.4 14.2 70 70 A N H > S+ 0 0 38 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.862 110.1 51.8 -64.1 -35.6 22.7 -3.8 15.3 71 71 A A H X S+ 0 0 0 -4,-1.1 4,-2.3 -3,-0.2 -2,-0.2 0.929 108.9 48.8 -66.3 -45.3 20.7 -1.1 17.2 72 72 A F H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 37,-0.3 0.926 110.9 51.8 -59.8 -46.1 18.6 -3.8 19.0 73 73 A Q H X S+ 0 0 93 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.880 108.7 50.4 -56.8 -46.4 21.8 -5.7 19.9 74 74 A Y H X S+ 0 0 35 -4,-2.0 4,-2.9 2,-0.2 6,-0.2 0.901 109.4 50.7 -60.0 -44.4 23.3 -2.5 21.4 75 75 A V H X>S+ 0 0 0 -4,-2.3 5,-1.9 2,-0.2 4,-1.0 0.940 112.9 47.1 -62.0 -39.2 20.2 -1.9 23.5 76 76 A Q H <5S+ 0 0 88 -4,-2.5 -2,-0.2 2,-0.2 3,-0.2 0.918 116.3 42.5 -67.8 -44.0 20.4 -5.5 24.8 77 77 A K H <5S+ 0 0 71 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.880 116.2 48.5 -70.9 -34.0 24.1 -5.3 25.6 78 78 A N H <5S- 0 0 47 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.645 104.0-135.1 -78.9 -15.1 23.8 -1.8 27.1 79 78AA R T <5S+ 0 0 174 -4,-1.0 2,-0.2 -5,-0.2 -3,-0.2 0.833 72.9 23.9 62.3 35.3 20.8 -3.0 29.1 80 79 A G < - 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0 0 98 -2,-0.2 3,-0.1 -43,-0.2 -32,-0.0 -0.769 45.7 -64.7-132.9 173.9 28.5 12.9 18.7 95 94 A S - 0 0 90 -2,-0.2 2,-0.4 1,-0.1 -39,-0.1 -0.295 65.7 -89.6 -61.1 148.0 30.5 10.8 21.2 96 95 A b + 0 0 66 -41,-0.4 -1,-0.1 1,-0.1 -44,-0.1 -0.433 52.1 167.4 -65.0 121.5 28.4 8.2 23.1 97 96 A M + 0 0 115 -2,-0.4 -1,-0.1 -3,-0.1 -2,-0.0 -0.392 8.7 177.3-132.0 51.9 27.0 9.8 26.2 98 97 A Y - 0 0 43 -46,-0.1 3,-0.1 1,-0.1 -11,-0.1 -0.345 19.6-148.3 -60.4 136.6 24.4 7.3 27.4 99 98 A N > - 0 0 66 1,-0.1 3,-2.3 -13,-0.1 4,-0.3 -0.871 6.4-164.1-111.0 97.3 22.8 8.4 30.7 100 99 A P G > S+ 0 0 97 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.772 88.4 62.8 -51.4 -23.6 21.9 5.3 32.8 101 100 A T G 3 S+ 0 0 143 1,-0.2 -3,-0.0 -3,-0.1 -15,-0.0 0.735 100.4 49.9 -77.3 -21.4 19.7 7.5 34.9 102 101 A G G < S+ 0 0 15 -3,-2.3 -19,-1.5 -16,-0.1 -16,-0.3 0.262 78.7 143.1 -99.2 11.3 17.4 8.5 32.0 103 102 A K E < +K 82 0D 102 -3,-0.9 -21,-0.3 -4,-0.3 3,-0.1 -0.234 18.8 170.0 -53.2 133.6 16.9 4.8 30.9 104 103 A A E + 0 0 26 -23,-2.9 2,-0.3 1,-0.4 -22,-0.2 0.588 58.9 2.2-123.0 -17.6 13.4 4.2 29.7 105 105 A A E -K 81 0D 9 -24,-1.3 -24,-1.8 -30,-0.0 -1,-0.4 -0.949 56.2-151.8-158.9 176.6 13.4 0.8 28.2 106 106 A K - 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