==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-DEC-09 3KX1 . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.FRADERA,J.C.M.UITDEHAAG,M.VAN ZEELAND . 213 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 61.5 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 18.8 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 . 43 20.2 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 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 . 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 3 A D 0 0 152 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 46.7 -40.8 -0.3 -20.1 2 4 A S - 0 0 85 166,-0.1 2,-0.3 2,-0.0 166,-0.2 -0.957 360.0-164.0-142.2 159.1 -37.8 -1.3 -18.0 3 5 A V E -A 167 0A 29 164,-2.4 164,-1.8 -2,-0.3 2,-0.4 -0.982 5.5-171.1-144.4 145.1 -34.2 -2.4 -18.4 4 6 A D E > -A 166 0A 22 -2,-0.3 3,-0.7 162,-0.2 4,-0.3 -0.944 3.9-169.4-134.3 107.9 -31.7 -4.1 -16.0 5 7 A Y G > >S+ 0 0 9 160,-2.8 5,-2.1 -2,-0.4 3,-0.6 0.635 80.5 73.5 -76.3 -14.6 -28.3 -4.2 -17.4 6 8 A R G > 5S+ 0 0 93 159,-0.3 3,-0.7 1,-0.2 -1,-0.2 0.866 98.9 50.3 -63.6 -35.9 -27.0 -6.5 -14.7 7 9 A K G < 5S+ 0 0 173 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.680 107.1 54.8 -68.8 -19.2 -29.0 -9.2 -16.5 8 10 A K G < 5S- 0 0 113 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.2 0.397 115.1-108.4-101.7 0.3 -27.4 -8.2 -19.9 9 11 A G T < 5S+ 0 0 36 -3,-0.7 -3,-0.2 -4,-0.4 34,-0.1 0.695 87.4 117.4 80.5 21.0 -23.7 -8.6 -18.8 10 12 A Y < + 0 0 30 -5,-2.1 2,-0.4 155,-0.1 -4,-0.2 0.484 61.5 70.5 -92.7 -5.0 -23.0 -4.9 -18.8 11 13 A V - 0 0 24 -6,-0.5 -2,-0.1 -5,-0.2 3,-0.1 -0.962 66.0-151.9-126.9 124.1 -22.3 -4.7 -15.1 12 14 A T - 0 0 8 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.324 47.1 -69.1 -79.9 171.1 -19.2 -6.1 -13.2 13 15 A P - 0 0 80 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.210 62.4 -86.9 -61.5 157.2 -19.5 -7.2 -9.5 14 16 A V - 0 0 16 175,-0.2 170,-0.3 -3,-0.1 2,-0.2 -0.415 48.6-153.2 -61.9 137.0 -20.0 -4.5 -6.8 15 17 A K - 0 0 47 165,-0.5 168,-2.6 168,-0.2 2,-0.5 -0.643 10.7-131.1-112.7 166.7 -16.7 -3.0 -5.6 16 18 A N B -I 182 0B 93 166,-0.3 166,-0.2 -2,-0.2 165,-0.0 -0.954 10.7-170.9-126.9 108.6 -15.6 -1.4 -2.3 17 19 A Q - 0 0 14 164,-2.5 3,-0.2 -2,-0.5 5,-0.1 0.636 29.2-163.2 -69.2 -16.9 -13.8 1.9 -2.5 18 20 A G - 0 0 42 163,-0.3 2,-1.1 1,-0.2 -1,-0.2 -0.313 57.7 -19.9 66.4-148.8 -12.9 1.7 1.2 19 21 A Q S S+ 0 0 210 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 -0.448 111.2 103.3 -95.2 50.2 -11.8 4.9 3.0 20 22 A a S S- 0 0 6 -2,-1.1 2,-1.8 -3,-0.2 3,-0.3 -0.993 76.0-127.6-125.5 138.6 -10.9 6.6 -0.2 21 23 A G B S+j 62 0C 27 40,-1.7 42,-1.1 -2,-0.3 3,-0.3 -0.267 72.9 118.3 -74.5 55.2 -12.9 9.4 -1.9 22 24 A S >> + 0 0 0 -2,-1.8 4,-1.8 1,-0.2 3,-1.5 0.183 20.1 119.1-111.6 11.3 -12.8 7.5 -5.3 23 25 A C H 3> S+ 0 0 14 -3,-0.3 4,-2.7 1,-0.3 -1,-0.2 0.851 77.2 59.0 -41.1 -42.5 -16.6 6.9 -5.8 24 26 A W H 3> S+ 0 0 0 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.806 102.9 50.9 -59.0 -36.0 -16.1 9.0 -9.1 25 27 A A H <> S+ 0 0 0 -3,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.857 111.4 46.7 -72.8 -36.9 -13.5 6.5 -10.3 26 28 A F H X S+ 0 0 19 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.898 112.1 51.5 -69.4 -43.0 -15.8 3.6 -9.7 27 29 A S H X S+ 0 0 4 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.944 113.5 45.2 -52.4 -56.4 -18.6 5.5 -11.4 28 30 A S H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.930 112.9 47.6 -55.8 -52.4 -16.4 6.2 -14.4 29 31 A V H X S+ 0 0 4 -4,-2.5 4,-3.1 1,-0.2 -1,-0.2 0.890 111.6 53.9 -60.3 -36.0 -15.0 2.6 -14.7 30 32 A G H X S+ 0 0 4 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.913 110.1 44.4 -63.8 -46.3 -18.5 1.3 -14.5 31 33 A A H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.896 114.8 50.4 -62.8 -43.4 -19.8 3.4 -17.3 32 34 A L H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.937 108.6 52.8 -56.8 -45.4 -16.7 2.5 -19.3 33 35 A E H X S+ 0 0 4 -4,-3.1 4,-1.8 1,-0.2 -2,-0.2 0.880 106.7 52.0 -57.4 -50.5 -17.3 -1.3 -18.6 34 36 A G H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.906 111.2 47.5 -48.0 -48.3 -20.9 -1.0 -19.9 35 37 A Q H X S+ 0 0 19 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.865 106.0 57.5 -71.2 -33.0 -19.7 0.6 -23.1 36 38 A L H X S+ 0 0 14 -4,-2.2 4,-2.2 2,-0.2 6,-0.6 0.894 111.4 43.7 -57.3 -40.3 -17.0 -2.1 -23.5 37 39 A K H X S+ 0 0 56 -4,-1.8 4,-1.8 4,-0.2 -2,-0.2 0.895 113.6 51.1 -74.5 -42.7 -19.8 -4.7 -23.4 38 40 A K H < S+ 0 0 83 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.886 120.1 34.3 -57.0 -45.4 -22.0 -2.6 -25.8 39 41 A K H < S+ 0 0 136 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.872 133.3 23.1 -80.2 -39.8 -19.2 -2.2 -28.4 40 42 A T H < S- 0 0 61 -4,-2.2 -3,-0.2 2,-0.3 -2,-0.2 0.544 94.6-119.3-111.9 -14.6 -17.3 -5.5 -28.1 41 43 A G S < S+ 0 0 47 -4,-1.8 2,-0.3 -5,-0.3 -4,-0.2 0.362 90.1 64.1 82.1 -6.2 -19.8 -8.0 -26.7 42 44 A K - 0 0 146 -6,-0.6 -2,-0.3 -9,-0.0 2,-0.2 -0.983 60.2-169.8-140.0 155.9 -17.6 -8.6 -23.6 43 45 A L - 0 0 48 -2,-0.3 2,-0.3 -34,-0.1 -9,-0.1 -0.745 3.6-166.0-130.4-178.6 -16.3 -6.6 -20.7 44 46 A L - 0 0 77 -2,-0.2 2,-0.2 -11,-0.0 -32,-0.1 -0.953 42.7 -76.0-157.8 158.5 -13.8 -6.8 -17.8 45 47 A N - 0 0 51 -2,-0.3 37,-2.5 36,-0.1 38,-0.4 -0.443 50.2-152.3 -53.0 125.2 -13.1 -4.9 -14.5 46 48 A L B -K 81 0D 3 35,-0.3 35,-0.3 -2,-0.2 3,-0.1 -0.640 25.1 -91.0 -99.8 164.6 -11.3 -1.6 -15.4 47 49 A S > + 0 0 0 33,-2.3 4,-1.1 -2,-0.2 33,-0.2 -0.648 32.9 176.8 -89.6 102.3 -8.9 0.2 -13.1 48 50 A P H > S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.818 88.2 61.4 -54.9 -34.0 -10.3 2.8 -10.6 49 51 A Q H > S+ 0 0 2 36,-0.4 4,-3.0 1,-0.2 5,-0.3 0.906 96.0 56.3 -69.4 -44.2 -6.7 3.1 -9.4 50 52 A N H > S+ 0 0 0 35,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.903 113.3 43.6 -43.2 -47.4 -5.4 4.3 -12.9 51 53 A L H X S+ 0 0 0 -4,-1.1 4,-2.0 2,-0.2 -2,-0.2 0.941 111.8 50.0 -69.0 -48.8 -8.0 7.1 -12.6 52 54 A V H < S+ 0 0 2 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.932 121.4 36.8 -54.1 -48.0 -7.3 8.0 -8.9 53 55 A D H < S+ 0 0 11 -4,-3.0 41,-0.4 -5,-0.2 -1,-0.2 0.774 125.9 34.0 -77.3 -28.4 -3.5 8.2 -9.7 54 56 A b H < S+ 0 0 14 -4,-1.9 2,-1.5 -5,-0.3 -3,-0.2 0.678 88.3 88.1-110.6 -22.1 -3.5 9.7 -13.3 55 57 A V >< + 0 0 8 -4,-2.0 3,-1.7 -5,-0.2 5,-0.4 -0.635 50.6 178.6 -77.4 87.4 -6.5 12.1 -13.6 56 58 A S T 3 S+ 0 0 113 -2,-1.5 -1,-0.2 1,-0.3 -5,-0.0 0.742 74.5 65.9 -65.8 -27.0 -4.6 15.3 -12.3 57 59 A E T 3 S+ 0 0 132 -3,-0.1 -1,-0.3 11,-0.1 2,-0.2 0.567 99.2 64.7 -70.9 -13.3 -7.7 17.5 -12.9 58 60 A N S < S- 0 0 18 -3,-1.7 6,-0.2 -7,-0.2 3,-0.1 -0.460 90.5-118.7 -98.7-179.1 -9.5 15.4 -10.1 59 61 A D > - 0 0 107 4,-2.9 3,-2.9 1,-0.3 2,-0.2 -0.032 36.0-139.5-112.7 28.1 -8.5 15.2 -6.3 60 62 A G T > S+ 0 0 1 -5,-0.4 3,-0.9 1,-0.3 -1,-0.3 -0.304 86.8 4.6 52.1-112.9 -7.7 11.5 -6.1 61 63 A a T 3 S+ 0 0 40 1,-0.2 -40,-1.7 -2,-0.2 -1,-0.3 0.454 128.1 67.5 -79.3 -0.8 -9.1 10.2 -2.8 62 64 A G B < S-j 21 0C 52 -3,-2.9 -1,-0.2 1,-0.4 -2,-0.2 0.063 116.1 -83.7-101.6 23.3 -10.6 13.7 -2.1 63 65 A G < - 0 0 24 -42,-1.1 -4,-2.9 -3,-0.9 -1,-0.4 -0.264 47.5-170.9 101.5 171.6 -13.2 13.5 -5.0 64 66 A G - 0 0 26 -6,-0.2 2,-0.3 -5,-0.2 -6,-0.1 -0.956 27.1 -93.3 172.4 165.1 -13.5 14.1 -8.7 65 67 A Y > - 0 0 134 -2,-0.3 4,-1.1 1,-0.1 -8,-0.0 -0.813 19.1-139.2-102.8 143.2 -15.7 14.3 -11.7 66 68 A M H >> S+ 0 0 4 -2,-0.3 4,-2.1 2,-0.2 3,-0.6 0.935 103.9 60.8 -64.8 -43.8 -16.6 11.5 -14.0 67 69 A T H 3> S+ 0 0 25 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.878 103.0 51.7 -51.9 -41.8 -16.3 13.8 -17.1 68 70 A N H 3> S+ 0 0 26 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.859 108.3 51.7 -61.9 -38.1 -12.6 14.5 -16.2 69 71 A A H S+ 0 0 0 -4,-2.3 5,-1.6 2,-0.2 4,-0.6 0.891 113.4 47.6 -62.4 -38.1 -9.0 8.1 -20.9 74 76 A Q H ><5S+ 0 0 84 -4,-2.0 3,-1.0 2,-0.2 -2,-0.2 0.968 116.9 40.0 -57.7 -64.9 -9.5 9.7 -24.4 75 77 A K H 3<5S+ 0 0 177 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.861 115.9 53.1 -56.7 -41.2 -6.4 11.9 -24.3 76 78 A N H 3<5S- 0 0 39 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.625 104.7-130.6 -68.3 -17.4 -4.4 9.0 -22.6 77 79 A R T <<5S+ 0 0 162 -3,-1.0 2,-0.3 -4,-0.6 -3,-0.2 0.675 74.9 11.6 66.1 24.0 -5.4 6.6 -25.5 78 80 A G < - 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0 0 79 -2,-0.2 3,-0.1 -43,-0.2 2,-0.0 -0.767 46.9 -65.3-133.7 176.3 0.1 6.9 -5.6 93 95 A S - 0 0 93 -2,-0.2 2,-0.4 1,-0.1 -39,-0.1 -0.384 66.2 -90.2 -64.9 148.6 2.2 8.1 -8.6 94 96 A b + 0 0 70 -41,-0.4 -1,-0.1 1,-0.1 -44,-0.1 -0.499 50.3 171.7 -62.4 118.6 0.6 7.6 -12.0 95 97 A M + 0 0 105 -2,-0.4 -1,-0.1 -3,-0.1 -45,-0.1 -0.093 14.0 157.7-122.7 28.9 1.9 4.2 -13.1 96 98 A Y - 0 0 41 -46,-0.1 -11,-0.0 2,-0.0 -2,-0.0 -0.322 19.5-168.8 -60.2 135.0 -0.3 3.7 -16.2 97 99 A N > - 0 0 83 1,-0.1 3,-2.3 -2,-0.0 4,-0.2 -0.983 23.8-144.2-129.1 123.4 1.2 1.2 -18.8 98 100 A P G > S+ 0 0 76 0, 0.0 3,-0.9 0, 0.0 -19,-0.1 0.640 98.4 71.2 -59.3 -13.8 -0.3 0.9 -22.3 99 101 A T G 3 S+ 0 0 123 1,-0.2 -3,-0.0 -15,-0.1 -15,-0.0 0.724 98.8 47.9 -71.4 -25.1 0.5 -2.9 -22.1 100 102 A G G < S+ 0 0 17 -3,-2.3 -19,-1.8 -16,-0.1 -1,-0.2 0.365 82.8 140.9 -91.5 5.6 -2.3 -3.2 -19.6 101 103 A K E < +L 80 0E 83 -3,-0.9 -21,-0.3 -21,-0.2 3,-0.1 -0.259 15.0 160.8 -59.0 127.5 -4.7 -1.2 -21.8 102 104 A A E + 0 0 27 -23,-2.6 2,-0.3 1,-0.3 -22,-0.2 0.471 59.2 21.1-125.6 -13.9 -8.3 -2.7 -21.7 103 105 A A E -L 79 0E 5 -24,-1.1 -24,-1.5 -30,-0.1 -1,-0.3 -0.990 57.2-155.1-154.6 157.8 -10.6 0.1 -23.0 104 106 A K - 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