==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-SEP-10 3OVZ . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.FRADERA,M.VAN ZEELAND,J.C.M.UITDEHAAG . 213 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10020.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 59.2 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 18.8 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 . 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 . 13 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 10.3 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 . 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 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 . 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 3 A D 0 0 169 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -31.1 -12.6 -28.4 -21.6 2 4 A S + 0 0 87 166,-0.1 2,-0.3 164,-0.0 166,-0.2 -0.970 360.0 166.7-147.1 128.6 -10.1 -30.5 -19.6 3 5 A V E +A 167 0A 26 164,-1.5 164,-2.3 -2,-0.3 2,-0.4 -0.997 5.9 179.4-137.9 139.9 -6.3 -31.2 -19.8 4 6 A D E > -A 166 0A 17 -2,-0.3 3,-0.8 162,-0.2 162,-0.2 -0.924 7.1-170.3-136.6 105.3 -4.1 -32.8 -17.2 5 7 A Y G >>>S+ 0 0 8 160,-3.0 3,-1.5 -2,-0.4 5,-1.4 0.595 76.1 78.6 -76.3 -13.1 -0.5 -33.1 -18.3 6 8 A R G >45S+ 0 0 86 159,-0.4 3,-0.6 1,-0.3 5,-0.2 0.904 97.3 46.7 -58.7 -38.9 0.6 -35.4 -15.4 7 9 A K G <45S+ 0 0 171 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.337 107.6 59.8 -82.9 4.0 -1.1 -38.3 -17.2 8 10 A K G <45S- 0 0 109 -3,-1.5 -1,-0.2 3,-0.0 -2,-0.2 0.489 112.5-107.2-113.9 -10.5 0.6 -37.4 -20.5 9 11 A G T <<5S+ 0 0 33 -4,-0.7 -3,-0.1 -3,-0.6 -2,-0.1 0.533 89.6 112.2 93.9 10.7 4.3 -37.6 -19.5 10 12 A Y < + 0 0 28 -5,-1.4 2,-0.4 155,-0.1 -4,-0.2 0.425 66.6 66.2 -88.2 -8.7 4.9 -33.8 -19.5 11 13 A V - 0 0 22 -6,-0.5 -2,-0.1 -5,-0.2 3,-0.1 -0.980 68.2-150.3-128.6 123.5 5.5 -33.6 -15.8 12 14 A T - 0 0 8 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.364 46.2 -67.5 -78.2 166.8 8.3 -35.1 -13.7 13 15 A P - 0 0 87 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.120 63.0 -85.6 -57.8 154.3 7.8 -36.2 -10.0 14 16 A V - 0 0 18 175,-0.2 170,-0.3 -3,-0.1 2,-0.2 -0.355 48.9-153.4 -62.1 131.7 7.1 -33.6 -7.3 15 17 A K - 0 0 47 165,-0.4 168,-2.1 168,-0.2 2,-0.5 -0.701 11.8-133.4-104.4 158.8 10.4 -32.1 -5.8 16 18 A N B -I 182 0B 97 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.983 10.7-166.0-114.1 119.6 11.2 -30.6 -2.4 17 19 A Q - 0 0 15 164,-2.2 3,-0.5 -2,-0.5 5,-0.2 0.625 26.1-163.6 -83.6 -18.2 13.1 -27.4 -2.7 18 20 A G - 0 0 39 163,-0.2 -1,-0.2 1,-0.2 4,-0.1 -0.373 53.8 -19.6 76.0-139.8 14.2 -27.4 0.9 19 21 A Q S S+ 0 0 201 70,-0.2 2,-0.4 -2,-0.1 -1,-0.2 -0.117 110.1 96.3-103.2 38.7 15.5 -24.3 2.7 20 22 A a S S- 0 0 5 -3,-0.5 2,-1.9 70,-0.1 42,-0.1 -0.967 78.9-125.5-127.6 136.1 16.4 -22.4 -0.4 21 23 A G + 0 0 30 40,-1.8 42,-0.4 -2,-0.4 3,-0.3 -0.291 67.3 128.6 -79.4 57.5 14.2 -19.8 -2.0 22 24 A S >> + 0 0 0 -2,-1.9 4,-1.7 1,-0.2 3,-0.5 -0.048 14.6 119.9-108.2 30.9 14.3 -21.6 -5.3 23 25 A C H 3> S+ 0 0 17 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.897 78.3 57.1 -66.4 -37.5 10.7 -22.0 -6.4 24 26 A W H 3> S+ 0 0 2 -3,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.817 105.8 50.4 -53.5 -39.1 11.4 -20.0 -9.5 25 27 A A H <> S+ 0 0 0 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.840 112.7 45.5 -70.8 -40.7 14.1 -22.4 -10.4 26 28 A F H X S+ 0 0 23 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.883 113.5 48.8 -72.6 -41.3 11.8 -25.4 -10.0 27 29 A S H X S+ 0 0 4 -4,-3.0 4,-1.4 2,-0.2 -2,-0.2 0.856 111.6 52.4 -58.8 -43.5 8.9 -23.7 -11.9 28 30 A S H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 3,-0.3 0.922 110.3 44.4 -60.0 -52.5 11.4 -22.8 -14.7 29 31 A V H X S+ 0 0 5 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.807 109.8 57.8 -68.5 -25.1 12.7 -26.4 -15.2 30 32 A G H X S+ 0 0 4 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.886 108.5 45.5 -68.4 -35.1 9.2 -27.7 -15.0 31 33 A A H X S+ 0 0 0 -4,-1.4 4,-1.8 -3,-0.3 3,-0.2 0.972 114.9 47.2 -72.3 -53.3 8.2 -25.5 -18.0 32 34 A L H X S+ 0 0 0 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.870 108.7 55.3 -44.1 -52.6 11.4 -26.5 -19.9 33 35 A E H X S+ 0 0 4 -4,-2.9 4,-1.4 1,-0.2 -1,-0.2 0.890 106.6 52.4 -52.7 -41.1 10.7 -30.2 -19.1 34 36 A G H X S+ 0 0 0 -4,-1.6 4,-2.2 -3,-0.2 -2,-0.2 0.884 108.3 48.6 -65.8 -38.9 7.2 -29.9 -20.7 35 37 A Q H X S+ 0 0 18 -4,-1.8 4,-2.8 1,-0.2 -1,-0.2 0.785 107.5 55.6 -74.3 -26.2 8.5 -28.4 -23.9 36 38 A L H X S+ 0 0 15 -4,-1.5 4,-2.1 2,-0.2 6,-0.5 0.812 108.8 47.9 -72.8 -33.6 11.2 -31.1 -24.2 37 39 A K H X S+ 0 0 60 -4,-1.4 4,-2.6 3,-0.2 -2,-0.2 0.963 117.1 43.0 -70.2 -48.0 8.4 -33.8 -24.0 38 40 A K H < S+ 0 0 85 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.886 121.5 39.2 -62.9 -44.3 6.4 -31.9 -26.6 39 41 A K H < S+ 0 0 116 -4,-2.8 -1,-0.2 -5,-0.1 -3,-0.2 0.888 136.5 13.8 -70.2 -47.8 9.3 -31.1 -28.9 40 42 A T H < S- 0 0 56 -4,-2.1 -3,-0.2 2,-0.3 -2,-0.2 0.493 89.6-124.1-113.8 -5.2 11.2 -34.4 -28.6 41 43 A G S < S+ 0 0 40 -4,-2.6 2,-0.3 -5,-0.3 -4,-0.2 0.024 87.5 80.2 81.0 -30.7 8.8 -37.0 -27.0 42 44 A K - 0 0 145 -6,-0.5 -2,-0.3 -32,-0.0 2,-0.3 -0.711 57.0-176.9-100.6 159.6 11.4 -37.7 -24.2 43 45 A L - 0 0 49 -2,-0.3 2,-0.3 -3,-0.1 -10,-0.1 -0.959 3.6-175.0-144.1 159.2 11.9 -35.6 -21.0 44 46 A L - 0 0 68 -2,-0.3 2,-0.2 58,-0.1 -32,-0.1 -0.957 43.8 -79.2-143.1 165.0 14.3 -35.8 -18.1 45 47 A N - 0 0 47 -2,-0.3 37,-2.0 36,-0.0 38,-0.4 -0.526 49.8-152.9 -62.6 125.4 14.8 -33.9 -14.8 46 48 A L B -J 81 0C 1 35,-0.3 35,-0.3 -2,-0.2 -17,-0.1 -0.446 27.0 -88.5 -90.2 177.1 16.6 -30.7 -15.7 47 49 A S > + 0 0 0 33,-1.9 4,-1.1 -2,-0.2 33,-0.2 -0.765 34.8 175.7-105.9 100.5 18.8 -28.9 -13.2 48 50 A P H > S+ 0 0 2 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.766 88.0 59.8 -59.1 -31.4 17.4 -26.2 -10.8 49 51 A Q H > S+ 0 0 0 36,-0.4 4,-3.5 2,-0.2 5,-0.3 0.927 99.2 57.5 -61.5 -45.5 20.9 -26.0 -9.1 50 52 A N H > S+ 0 0 0 35,-0.5 4,-1.5 1,-0.2 -1,-0.2 0.914 111.5 42.9 -46.5 -47.8 22.3 -24.9 -12.5 51 53 A L H X S+ 0 0 0 -4,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.944 114.8 46.9 -69.4 -50.2 19.8 -22.0 -12.5 52 54 A V H < S+ 0 0 1 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.912 119.8 40.7 -55.2 -45.9 20.3 -21.0 -8.8 53 55 A D H < S+ 0 0 12 -4,-3.5 41,-0.3 -5,-0.2 -1,-0.2 0.740 126.6 30.6 -76.8 -26.9 24.1 -21.1 -9.1 54 56 A b H < S+ 0 0 15 -4,-1.5 2,-1.2 -5,-0.3 -2,-0.2 0.484 91.6 88.4-116.3 -9.7 24.4 -19.5 -12.6 55 57 A V >< + 0 0 4 -4,-2.1 3,-1.6 1,-0.2 5,-0.4 -0.743 48.9 177.6 -96.7 88.5 21.5 -17.1 -13.1 56 58 A S T 3 S+ 0 0 119 -2,-1.2 -1,-0.2 1,-0.3 -4,-0.0 0.618 70.6 71.3 -74.7 -8.9 23.1 -14.0 -11.7 57 59 A E T 3 S+ 0 0 135 11,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.672 99.0 65.6 -69.0 -19.9 20.0 -11.7 -12.5 58 60 A N S < S- 0 0 20 -3,-1.6 6,-0.2 -7,-0.2 3,-0.1 -0.428 90.2-120.1 -98.8 176.2 18.4 -13.7 -9.7 59 61 A D > - 0 0 107 4,-2.9 3,-2.8 1,-0.3 5,-0.2 0.051 38.6-139.7-108.0 23.2 19.1 -13.9 -6.0 60 62 A G G > S- 0 0 2 -5,-0.4 3,-1.4 1,-0.3 -1,-0.3 -0.350 84.9 -1.5 56.2-127.0 19.8 -17.7 -5.9 61 63 A a G 3 S+ 0 0 37 1,-0.3 -40,-1.8 -3,-0.1 -1,-0.3 0.565 130.6 70.7 -64.3 -14.0 18.2 -19.1 -2.7 62 64 A G G < S- 0 0 52 -3,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.227 115.5 -79.2 -88.2 12.3 17.1 -15.5 -2.0 63 65 A G < + 0 0 25 -3,-1.4 -4,-2.9 -42,-0.4 2,-0.3 -0.239 51.7 177.1 117.8 159.7 14.5 -15.4 -4.8 64 66 A G - 0 0 25 -6,-0.2 2,-0.3 -5,-0.2 -40,-0.1 -0.976 26.4 -93.7 177.7 174.8 14.1 -14.9 -8.6 65 67 A Y > - 0 0 138 -2,-0.3 4,-0.6 1,-0.1 -8,-0.1 -0.812 19.4-139.6-108.5 146.1 12.1 -14.8 -11.8 66 68 A M H >> S+ 0 0 7 -2,-0.3 4,-2.6 2,-0.2 3,-1.5 0.923 100.7 59.1 -66.8 -46.2 11.4 -17.5 -14.4 67 69 A T H 3> S+ 0 0 24 1,-0.3 4,-3.1 2,-0.2 -1,-0.2 0.902 104.0 56.0 -53.7 -37.6 11.8 -15.4 -17.6 68 70 A N H 3> S+ 0 0 23 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.762 106.6 48.3 -59.3 -35.7 15.4 -14.7 -16.3 69 71 A A H S+ 0 0 0 -4,-2.5 5,-2.5 2,-0.2 4,-0.4 0.872 114.6 44.2 -63.3 -36.4 19.3 -21.0 -20.8 74 76 A Q H ><5S+ 0 0 65 -4,-1.7 3,-1.3 3,-0.2 -2,-0.2 0.959 116.1 42.6 -67.6 -57.2 19.2 -19.3 -24.3 75 77 A K H 3<5S+ 0 0 133 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.825 115.8 51.5 -65.8 -28.1 22.3 -17.1 -23.9 76 78 A N T 3<5S- 0 0 30 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.585 108.3-126.1 -77.4 -15.5 24.2 -20.0 -22.3 77 79 A R T < 5S- 0 0 161 -3,-1.3 -3,-0.2 -4,-0.4 2,-0.2 0.856 76.0 -3.9 65.4 35.2 23.2 -22.3 -25.2 78 80 A G < - 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0 0 80 -2,-0.5 -1,-0.1 2,-0.2 3,-0.1 0.487 45.4-123.7-104.2 -8.7 22.1 -29.3 -3.1 89 91 A G S S+ 0 0 22 1,-0.1 2,-0.3 -71,-0.1 -70,-0.2 0.783 81.5 76.0 66.9 26.4 19.6 -26.7 -1.8 90 92 A Q S S- 0 0 124 -70,-0.1 -2,-0.2 -69,-0.0 -1,-0.1 -0.932 84.1 -97.9-157.9 152.5 22.2 -23.9 -1.5 91 93 A E + 0 0 104 -2,-0.3 2,-0.2 -39,-0.1 -38,-0.1 -0.363 43.8 160.2 -66.9 141.6 24.0 -21.5 -3.7 92 94 A E - 0 0 89 -43,-0.2 3,-0.1 -2,-0.1 -1,-0.0 -0.796 51.1 -57.3-139.8-173.1 27.6 -22.3 -4.8 93 95 A S - 0 0 85 -2,-0.2 2,-0.3 1,-0.1 -39,-0.1 -0.374 68.6 -92.5 -67.2 148.1 29.9 -21.0 -7.7 94 96 A b + 0 0 61 -41,-0.3 -1,-0.1 1,-0.1 -44,-0.1 -0.498 48.4 173.2 -63.9 124.9 28.4 -21.6 -11.2 95 97 A M + 0 0 127 -2,-0.3 2,-0.2 -3,-0.1 -1,-0.1 -0.252 9.5 162.9-129.6 44.5 29.7 -25.0 -12.4 96 98 A Y - 0 0 33 -46,-0.1 3,-0.0 -43,-0.0 -11,-0.0 -0.488 19.5-163.5 -62.6 127.4 27.8 -25.5 -15.6 97 99 A N > - 0 0 98 -2,-0.2 3,-1.7 1,-0.1 4,-0.1 -0.992 13.7-149.1-114.4 120.3 29.5 -28.2 -17.8 98 100 A P G > S+ 0 0 82 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.735 92.4 72.7 -59.6 -23.5 28.4 -28.2 -21.5 99 101 A T G 3 S+ 0 0 147 1,-0.2 -3,-0.0 -15,-0.0 -15,-0.0 0.713 98.4 48.5 -66.9 -20.2 29.0 -32.0 -21.7 100 102 A G G < S+ 0 0 18 -3,-1.7 -19,-2.0 -16,-0.1 -1,-0.2 0.222 76.9 141.8-103.4 11.1 25.8 -32.5 -19.6 101 103 A K E < +K 80 0D 89 -3,-1.4 -21,-0.3 -21,-0.2 3,-0.1 -0.291 16.3 166.7 -49.5 128.6 23.5 -30.1 -21.5 102 104 A A E + 0 0 28 -23,-2.8 2,-0.3 1,-0.4 -22,-0.2 0.388 61.4 24.2-129.9 -5.9 19.9 -31.6 -21.7 103 105 A A E -K 79 0D 6 -24,-1.1 -24,-2.1 -30,-0.1 -1,-0.4 -0.978 53.5-174.3-156.0 153.2 17.8 -28.7 -23.0 104 106 A K - 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