==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-SEP-07 2R6N . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.W.COWAN-JACOB,P.RAMAGE,B.MATHIS,S.GEISSE . 216 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10683.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 61.6 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 . 41 19.0 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 . 14 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.7 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 . 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 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 0 1 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 0 A R 0 0 305 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.4 41.5 29.6 -22.5 2 1 A A - 0 0 46 1,-0.1 122,-0.1 2,-0.0 126,-0.0 -0.553 360.0 -90.5 -80.8 147.2 41.6 28.5 -18.9 3 2 A P - 0 0 70 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.150 23.3-136.6 -54.9 151.2 44.6 29.6 -16.8 4 3 A D S S+ 0 0 122 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.588 91.3 30.8 -85.5 -12.1 47.6 27.2 -16.8 5 4 A S + 0 0 87 166,-0.1 2,-0.3 122,-0.0 166,-0.2 -0.987 63.3 173.5-149.3 136.3 47.9 27.8 -13.0 6 5 A V E +A 170 0A 11 164,-2.7 164,-2.3 -2,-0.3 2,-0.3 -0.992 3.8 176.0-144.0 133.5 45.4 28.6 -10.3 7 6 A D E >> -A 169 0A 34 -2,-0.3 3,-1.3 162,-0.2 4,-0.6 -0.812 9.7-171.2-143.0 97.5 46.0 28.8 -6.5 8 7 A Y T 34>S+ 0 0 9 160,-2.6 5,-2.3 -2,-0.3 6,-0.5 0.644 82.5 72.4 -64.5 -15.4 43.0 29.9 -4.4 9 8 A R T >45S+ 0 0 95 159,-0.3 3,-0.7 1,-0.2 -1,-0.3 0.885 98.9 48.5 -65.5 -36.4 45.2 30.2 -1.3 10 9 A K T <45S+ 0 0 181 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.718 107.7 54.7 -75.0 -22.5 46.7 33.3 -2.9 11 10 A K T 3<5S- 0 0 117 -4,-0.6 -1,-0.2 -3,-0.0 -2,-0.2 0.470 115.5-113.2 -89.8 -3.0 43.2 34.7 -3.7 12 11 A G T < 5S+ 0 0 28 -3,-0.7 -3,-0.2 -4,-0.4 -2,-0.1 0.815 82.5 120.9 76.6 31.6 42.1 34.4 -0.1 13 12 A Y < + 0 0 47 -5,-2.3 2,-0.5 155,-0.1 -4,-0.2 0.443 56.8 76.8-102.1 -4.7 39.5 31.7 -0.7 14 13 A V - 0 0 21 -6,-0.5 3,-0.1 -5,-0.2 -2,-0.1 -0.928 66.1-147.7-117.8 129.5 41.0 29.1 1.6 15 14 A T - 0 0 4 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.324 45.0 -70.3 -81.8 169.2 40.8 29.0 5.4 16 15 A P - 0 0 81 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 -0.145 60.0 -90.5 -59.0 156.3 43.7 27.6 7.6 17 16 A V - 0 0 17 175,-0.2 170,-0.2 -3,-0.1 2,-0.2 -0.469 47.1-156.5 -68.7 137.0 44.4 23.9 7.6 18 17 A K - 0 0 51 165,-0.4 168,-2.4 168,-0.2 2,-0.5 -0.616 13.4-127.2-110.8 171.2 42.4 22.0 10.3 19 18 A N B -I 185 0B 97 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.963 10.4-164.6-124.1 113.4 42.9 18.7 12.1 20 19 A Q > - 0 0 15 164,-2.8 3,-0.9 -2,-0.5 5,-0.2 0.597 26.7-157.1 -71.7 -12.9 40.0 16.2 12.1 21 20 A G T 3 - 0 0 37 163,-0.2 -1,-0.2 1,-0.2 4,-0.1 -0.405 56.0 -31.5 71.3-146.3 41.4 14.1 14.9 22 21 A Q T 3 S+ 0 0 197 70,-0.2 -1,-0.2 -2,-0.1 2,-0.2 0.610 109.6 104.3 -85.0 -13.7 40.3 10.5 15.2 23 22 A a S < S- 0 0 5 -3,-0.9 2,-2.3 69,-0.1 3,-0.1 -0.488 77.1-128.2 -71.4 134.0 36.8 11.2 13.8 24 23 A G + 0 0 24 40,-1.6 3,-0.3 -2,-0.2 42,-0.2 -0.348 67.0 129.2 -80.3 60.3 36.2 10.1 10.2 25 24 A S >> + 0 0 0 -2,-2.3 4,-2.0 1,-0.2 3,-1.3 0.122 18.2 120.3-102.6 19.6 34.9 13.5 9.3 26 25 A C H 3> S+ 0 0 19 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.876 76.0 57.4 -50.5 -38.5 37.1 14.1 6.2 27 26 A W H 3> S+ 0 0 3 -3,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.831 105.4 49.8 -62.7 -32.9 33.9 14.4 4.2 28 27 A A H <> S+ 0 0 0 -3,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.894 112.3 45.5 -74.0 -41.3 32.7 17.3 6.5 29 28 A F H X S+ 0 0 25 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.898 113.1 51.4 -68.9 -37.7 36.0 19.2 6.2 30 29 A S H X S+ 0 0 3 -4,-2.7 4,-1.6 -5,-0.3 -2,-0.2 0.933 113.0 45.2 -62.3 -46.0 36.0 18.7 2.5 31 30 A S H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 3,-0.2 0.939 113.0 49.1 -63.2 -49.8 32.4 20.0 2.2 32 31 A V H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.892 107.7 56.3 -57.8 -40.9 33.0 23.0 4.5 33 32 A G H X S+ 0 0 4 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.892 107.8 47.3 -59.5 -40.4 36.1 23.9 2.5 34 33 A A H X S+ 0 0 0 -4,-1.6 4,-1.7 -3,-0.2 -1,-0.2 0.887 113.4 48.2 -69.1 -38.6 34.1 24.0 -0.8 35 34 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.882 107.4 55.9 -68.5 -38.4 31.4 26.1 0.9 36 35 A E H X S+ 0 0 7 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.890 106.8 51.2 -61.5 -38.2 34.0 28.5 2.4 37 36 A G H X S+ 0 0 0 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.915 112.3 44.3 -65.4 -43.8 35.3 29.1 -1.1 38 37 A Q H X S+ 0 0 19 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.866 110.5 55.3 -69.5 -35.8 31.9 29.9 -2.6 39 38 A L H X S+ 0 0 12 -4,-2.6 4,-3.1 2,-0.2 6,-0.6 0.933 109.5 46.8 -61.6 -46.1 31.0 32.1 0.4 40 39 A K H X S+ 0 0 53 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.901 112.6 50.2 -61.5 -42.7 34.2 34.2 -0.1 41 40 A K H < S+ 0 0 91 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.872 118.7 37.6 -64.8 -37.9 33.4 34.5 -3.9 42 41 A K H < S+ 0 0 135 -4,-2.4 -2,-0.2 3,-0.1 -1,-0.2 0.861 133.0 20.9 -84.4 -38.9 29.9 35.6 -3.3 43 42 A T H < S- 0 0 72 -4,-3.1 -3,-0.2 2,-0.2 -2,-0.2 0.501 93.3-124.7-109.4 -7.0 30.2 37.9 -0.2 44 43 A G S < S+ 0 0 44 -4,-1.8 2,-0.4 -5,-0.5 -4,-0.2 0.476 75.9 115.8 76.3 0.1 33.9 38.7 -0.3 45 44 A K - 0 0 149 -6,-0.6 2,-0.5 -32,-0.0 -2,-0.2 -0.869 51.8-156.2-108.7 136.8 34.1 37.4 3.2 46 45 A L + 0 0 71 -2,-0.4 2,-0.3 -3,-0.1 -9,-0.1 -0.931 27.4 149.2-110.8 126.7 36.2 34.4 4.4 47 46 A L - 0 0 64 -2,-0.5 2,-0.4 -11,-0.2 -32,-0.1 -0.994 48.4 -95.1-153.9 156.0 35.3 32.6 7.5 48 47 A N - 0 0 51 -2,-0.3 37,-2.8 36,-0.0 38,-0.4 -0.574 36.7-155.8 -75.8 127.4 35.4 29.1 9.1 49 48 A L B -J 84 0C 2 -2,-0.4 35,-0.3 35,-0.3 34,-0.1 -0.575 28.1 -94.2 -96.6 166.4 32.2 27.1 8.7 50 49 A S > + 0 0 0 33,-2.4 4,-0.9 -2,-0.2 33,-0.2 -0.701 33.2 176.1 -92.1 108.0 31.3 24.3 11.0 51 50 A P H > S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.829 86.7 61.4 -73.5 -26.2 32.2 20.7 10.1 52 51 A Q H > S+ 0 0 1 36,-0.4 4,-2.9 1,-0.2 5,-0.3 0.879 96.1 59.3 -64.4 -37.2 30.7 19.6 13.5 53 52 A N H > S+ 0 0 0 35,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.903 110.6 43.1 -55.7 -41.9 27.4 20.9 12.4 54 53 A L H X S+ 0 0 0 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.915 112.1 51.6 -72.3 -45.5 27.6 18.5 9.5 55 54 A V H < S+ 0 0 6 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.917 117.8 38.4 -58.3 -45.1 28.9 15.5 11.5 56 55 A D H < S+ 0 0 25 -4,-2.9 41,-0.4 -5,-0.1 -1,-0.2 0.768 126.2 33.4 -78.6 -26.4 26.1 15.8 14.1 57 56 A b H < S+ 0 0 18 -4,-1.5 2,-1.6 -5,-0.3 -2,-0.2 0.636 82.2 94.9-111.4 -15.3 23.2 16.7 11.8 58 57 A V >< - 0 0 4 -4,-2.3 3,-1.8 1,-0.2 5,-0.4 -0.630 48.7-175.9 -81.4 92.9 23.5 15.1 8.3 59 58 A S T 3 S+ 0 0 103 -2,-1.6 -1,-0.2 1,-0.3 -5,-0.0 0.748 77.4 63.6 -60.9 -25.6 21.3 12.0 9.1 60 59 A E T 3 S+ 0 0 111 11,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.648 101.2 61.5 -74.0 -15.8 22.1 10.5 5.6 61 60 A N S < S- 0 0 20 -3,-1.8 6,-0.2 -7,-0.2 3,-0.1 -0.534 88.2-118.3-103.3 176.1 25.7 10.2 6.6 62 61 A D > - 0 0 105 4,-2.5 3,-3.0 1,-0.3 5,-0.1 -0.102 35.9-137.3-108.6 35.8 27.4 8.2 9.3 63 62 A G G > S+ 0 0 4 -5,-0.4 3,-1.3 1,-0.3 -1,-0.3 -0.231 85.9 1.1 51.3-122.4 29.0 11.0 11.4 64 63 A a G 3 S+ 0 0 33 1,-0.3 -40,-1.6 -3,-0.1 -1,-0.3 0.449 128.8 69.3 -76.0 0.9 32.5 10.0 12.4 65 64 A G G < S- 0 0 53 -3,-3.0 -1,-0.3 1,-0.4 -2,-0.2 0.544 115.0 -90.7 -93.6 -9.1 32.0 6.7 10.5 66 65 A G < - 0 0 22 -3,-1.3 -4,-2.5 -42,-0.2 -1,-0.4 -0.642 46.7-178.0 125.9 176.1 32.0 8.4 7.1 67 66 A G - 0 0 29 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.1 -0.925 30.5 -84.1 167.0 171.4 29.7 10.1 4.6 68 67 A Y > - 0 0 141 -2,-0.3 4,-1.1 1,-0.1 -8,-0.0 -0.764 20.1-138.3-103.0 149.5 29.4 11.8 1.2 69 68 A M H > S+ 0 0 6 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.858 104.8 60.0 -70.0 -36.0 30.0 15.4 0.4 70 69 A T H > S+ 0 0 23 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 104.0 50.7 -59.8 -38.0 26.9 15.5 -1.8 71 70 A N H > S+ 0 0 44 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.855 108.4 53.4 -67.4 -33.2 24.8 14.5 1.2 72 71 A A H X S+ 0 0 0 -4,-1.1 4,-2.0 2,-0.2 -2,-0.2 0.919 109.4 46.5 -67.2 -44.3 26.4 17.4 3.1 73 72 A F H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.906 110.2 54.1 -64.9 -40.0 25.5 20.0 0.5 74 73 A Q H X S+ 0 0 53 -4,-2.1 4,-2.7 -5,-0.2 5,-0.2 0.892 107.3 52.0 -60.2 -40.8 22.0 18.6 0.3 75 74 A Y H X S+ 0 0 25 -4,-1.9 4,-3.5 1,-0.2 5,-0.3 0.940 107.3 50.5 -61.0 -50.2 21.6 19.1 4.0 76 75 A V H X>S+ 0 0 0 -4,-2.0 5,-1.9 2,-0.2 4,-0.7 0.886 113.1 48.1 -56.8 -39.4 22.7 22.7 4.0 77 76 A Q H ><5S+ 0 0 70 -4,-2.0 3,-0.7 3,-0.2 -2,-0.2 0.969 117.6 38.6 -65.6 -54.9 20.2 23.4 1.2 78 77 A K H 3<5S+ 0 0 140 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.854 116.9 51.1 -64.8 -36.9 17.2 21.7 2.9 79 78 A N H 3<5S- 0 0 48 -4,-3.5 -1,-0.2 -5,-0.2 -2,-0.2 0.621 106.8-130.3 -75.6 -13.6 18.2 23.0 6.3 80 79AA R T <<5S+ 0 0 176 -4,-0.7 2,-0.2 -3,-0.7 -3,-0.2 0.790 72.4 8.8 67.6 30.0 18.5 26.5 4.8 81 80 A G < - 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0 0 97 -2,-0.3 3,-0.1 -43,-0.2 -32,-0.0 -0.931 47.1 -68.5-145.0 164.7 26.8 14.3 19.4 96 95 A S - 0 0 94 -2,-0.3 -39,-0.1 1,-0.1 2,-0.1 -0.220 66.2 -88.7 -57.3 145.6 23.2 15.2 19.0 97 96 A b + 0 0 65 -41,-0.4 -1,-0.1 1,-0.1 -44,-0.1 -0.338 45.3 175.4 -59.9 126.2 22.4 17.9 16.4 98 97 A M + 0 0 133 -3,-0.1 -1,-0.1 -2,-0.1 -45,-0.1 -0.105 17.0 157.2-124.0 33.8 22.6 21.4 17.9 99 98 A Y - 0 0 43 -46,-0.1 3,-0.0 3,-0.0 -17,-0.0 -0.335 16.9-174.4 -61.3 141.0 22.1 23.5 14.8 100 99 A N > - 0 0 83 1,-0.1 3,-1.6 -2,-0.0 4,-0.1 -0.977 28.3-140.9-142.9 126.4 20.8 27.0 15.5 101 100 A P G > S+ 0 0 81 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.770 96.9 73.1 -54.1 -30.3 19.7 29.6 12.9 102 101 A T G 3 S+ 0 0 133 1,-0.3 -3,-0.0 -3,-0.0 -15,-0.0 0.838 100.3 43.7 -56.7 -34.4 21.3 32.4 15.0 103 102 A G G < S+ 0 0 18 -3,-1.6 -19,-1.7 -16,-0.1 -1,-0.3 0.290 81.2 140.2 -95.9 11.0 24.8 31.2 14.0 104 103 A K E < +K 83 0D 75 -3,-1.9 -21,-0.3 -21,-0.2 3,-0.1 -0.279 17.0 166.0 -55.5 133.8 24.0 30.7 10.3 105 104 A A E + 0 0 29 -23,-2.7 2,-0.3 1,-0.4 -22,-0.2 0.466 58.3 16.2-128.9 -9.9 26.9 31.8 8.2 106 105 A A E -K 82 0D 7 -24,-1.0 -24,-1.5 -30,-0.0 -1,-0.4 -0.990 55.6-151.7-161.8 158.6 26.1 30.4 4.7 107 106 A K - 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