==== 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 3KWZ . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.FRADERA,J.C.M.UITDEHAAG,M.VAN ZEELAND . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10218.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 61.4 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 . 13 6.0 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 20.0 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 1 A A > 0 0 111 0, 0.0 3,-1.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 139.4 -6.4 -40.6 18.3 2 2 A P T 3 + 0 0 133 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.316 360.0 16.0 -59.8 147.2 -3.8 -41.9 20.9 3 3 A D T 3 S+ 0 0 105 1,-0.2 2,-0.3 167,-0.0 0, 0.0 0.778 111.2 98.1 50.4 39.6 -0.3 -40.5 20.6 4 4 A S < - 0 0 45 -3,-1.0 2,-0.3 166,-0.1 166,-0.2 -0.974 48.2-170.3-141.7 155.3 -1.5 -37.6 18.4 5 5 A V E -A 169 0A 22 164,-2.1 164,-1.9 -2,-0.3 2,-0.4 -0.977 7.0-171.2-143.7 144.4 -2.5 -34.0 18.8 6 6 A D E >> -A 168 0A 26 -2,-0.3 3,-1.1 162,-0.2 4,-0.5 -0.901 4.8-168.4-130.1 101.7 -4.2 -31.5 16.5 7 7 A Y T 34>S+ 0 0 10 160,-2.5 5,-1.9 -2,-0.4 6,-0.5 0.676 81.4 72.0 -65.7 -16.6 -4.2 -28.0 17.9 8 8 A R T >45S+ 0 0 91 159,-0.3 3,-0.8 1,-0.2 -1,-0.2 0.877 98.3 49.8 -65.0 -35.9 -6.6 -26.7 15.2 9 9 A K T <45S+ 0 0 171 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.697 107.5 55.5 -72.0 -18.4 -9.3 -28.7 17.0 10 10 A K T 3<5S- 0 0 109 -4,-0.5 -1,-0.2 -3,-0.4 -2,-0.2 0.317 115.6-108.0 -98.8 5.3 -8.3 -27.1 20.4 11 11 A G T < 5S+ 0 0 35 -3,-0.8 -3,-0.2 -4,-0.3 -2,-0.1 0.633 87.6 115.5 81.5 14.5 -8.7 -23.5 19.4 12 12 A Y < + 0 0 29 -5,-1.9 2,-0.5 155,-0.1 -4,-0.2 0.492 61.2 73.0 -88.7 -7.9 -4.9 -22.7 19.3 13 13 A V - 0 0 26 -6,-0.5 -2,-0.1 -5,-0.2 3,-0.1 -0.940 64.1-152.1-123.9 123.1 -4.8 -22.0 15.5 14 14 A T - 0 0 8 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.196 45.5 -67.8 -79.1 171.9 -6.0 -19.0 13.6 15 15 A P - 0 0 75 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.297 61.4 -91.6 -56.2 148.7 -7.1 -19.2 9.8 16 16 A V - 0 0 12 175,-0.2 170,-0.3 -3,-0.1 2,-0.2 -0.367 47.8-151.2 -57.6 137.8 -4.5 -19.8 7.2 17 17 A K - 0 0 49 165,-0.5 168,-2.6 168,-0.2 2,-0.5 -0.677 10.2-133.2-110.3 169.5 -3.0 -16.6 5.8 18 18 A N B -I 184 0B 93 166,-0.3 166,-0.2 -2,-0.2 3,-0.1 -0.964 5.3-163.8-125.1 111.7 -1.5 -15.6 2.5 19 19 A Q > - 0 0 16 164,-2.7 3,-1.2 -2,-0.5 2,-0.2 0.658 31.2-152.8 -67.3 -15.6 1.8 -13.6 2.6 20 20 A G T 3 - 0 0 43 163,-0.3 -1,-0.2 1,-0.2 71,-0.1 -0.505 61.2 -27.0 77.7-142.4 1.2 -12.5 -1.0 21 21 A Q T 3 S+ 0 0 215 -2,-0.2 -1,-0.2 70,-0.1 2,-0.2 0.595 114.7 105.4 -81.5 -2.6 4.3 -11.8 -3.0 22 22 A a S < S- 0 0 4 -3,-1.2 2,-1.4 1,-0.1 42,-0.1 -0.534 73.9-131.6 -87.5 138.4 6.2 -10.8 0.3 23 23 A G B +j 64 0C 23 40,-1.6 42,-0.6 -2,-0.2 3,-0.3 -0.351 66.5 125.3 -83.1 53.8 8.8 -13.1 1.9 24 24 A S >> + 0 0 0 -2,-1.4 4,-1.8 1,-0.2 3,-1.7 0.072 19.1 123.3-101.9 18.5 7.2 -12.8 5.3 25 25 A C H 3> S+ 0 0 14 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.828 74.3 57.0 -45.5 -39.9 6.8 -16.5 6.1 26 26 A W H 3> S+ 0 0 0 -3,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.773 104.0 51.6 -66.5 -28.5 8.8 -16.0 9.3 27 27 A A H <> S+ 0 0 0 -3,-1.7 4,-2.5 2,-0.2 5,-0.2 0.851 111.7 46.5 -78.3 -35.4 6.4 -13.3 10.5 28 28 A F H X S+ 0 0 20 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.921 112.9 49.8 -71.7 -40.9 3.4 -15.7 9.9 29 29 A S H X S+ 0 0 3 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.956 114.3 46.8 -57.1 -53.5 5.4 -18.6 11.7 30 30 A S H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.902 112.4 46.0 -58.2 -49.4 6.1 -16.2 14.6 31 31 A V H X S+ 0 0 4 -4,-2.5 4,-3.4 1,-0.2 -1,-0.2 0.899 110.8 57.3 -63.8 -37.1 2.6 -14.8 15.0 32 32 A G H X S+ 0 0 2 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.911 108.4 43.0 -55.3 -50.0 1.3 -18.4 14.8 33 33 A A H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.933 115.9 50.0 -65.1 -44.7 3.4 -19.6 17.8 34 34 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.914 108.7 52.8 -54.6 -47.1 2.5 -16.4 19.7 35 35 A E H X S+ 0 0 3 -4,-3.4 4,-2.0 1,-0.2 -2,-0.2 0.889 108.5 50.8 -54.1 -45.3 -1.3 -17.0 18.9 36 36 A G H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.884 111.1 47.2 -60.5 -45.0 -1.0 -20.6 20.3 37 37 A Q H X S+ 0 0 21 -4,-1.8 4,-2.8 2,-0.2 5,-0.3 0.825 107.0 57.7 -69.8 -33.4 0.6 -19.3 23.5 38 38 A L H X S+ 0 0 16 -4,-2.3 4,-2.7 2,-0.2 6,-0.6 0.935 111.1 42.7 -56.8 -48.7 -2.1 -16.6 23.9 39 39 A K H X S+ 0 0 59 -4,-2.0 4,-1.6 4,-0.2 -2,-0.2 0.895 114.4 51.5 -64.8 -43.7 -4.7 -19.4 23.8 40 40 A K H < S+ 0 0 85 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.933 119.9 34.1 -56.6 -48.1 -2.6 -21.6 26.2 41 41 A K H < S+ 0 0 132 -4,-2.8 -2,-0.2 1,-0.1 -3,-0.2 0.877 133.4 21.6 -80.9 -43.8 -2.2 -18.7 28.7 42 42 A T H < S- 0 0 61 -4,-2.7 -3,-0.2 2,-0.3 -2,-0.2 0.540 96.2-116.2-107.4 -11.1 -5.4 -16.8 28.6 43 43 A G S < S+ 0 0 43 -4,-1.6 2,-0.3 -5,-0.4 -4,-0.2 0.343 89.5 61.8 84.8 -8.8 -8.0 -19.2 27.1 44 44 A K - 0 0 148 -6,-0.6 -2,-0.3 -32,-0.0 2,-0.3 -0.975 59.5-166.4-143.0 159.8 -8.6 -17.1 24.0 45 45 A L - 0 0 49 -2,-0.3 2,-0.3 -6,-0.1 -10,-0.1 -0.844 3.7-166.7-132.0 171.4 -6.7 -15.8 21.0 46 46 A L - 0 0 77 -2,-0.3 2,-0.3 58,-0.1 -32,-0.1 -0.944 44.5 -77.2-145.6 166.9 -6.9 -13.3 18.2 47 47 A N - 0 0 52 -2,-0.3 37,-2.2 36,-0.0 38,-0.5 -0.509 48.6-150.6 -61.0 125.5 -5.0 -12.7 15.0 48 48 A L B -K 83 0D 2 35,-0.3 35,-0.3 -2,-0.3 -17,-0.1 -0.568 25.9 -91.7 -96.1 163.2 -1.7 -11.0 15.7 49 49 A S > + 0 0 0 33,-2.3 4,-1.2 -2,-0.2 33,-0.2 -0.681 33.4 176.2 -86.4 102.7 0.1 -8.6 13.3 50 50 A P H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.857 87.9 60.4 -60.3 -33.9 2.8 -10.1 10.9 51 51 A Q H > S+ 0 0 1 36,-0.4 4,-2.6 1,-0.2 5,-0.2 0.868 97.1 58.3 -64.7 -39.2 3.1 -6.6 9.4 52 52 A N H > S+ 0 0 0 35,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.944 112.1 42.0 -50.3 -47.5 4.2 -5.3 12.8 53 53 A L H X S+ 0 0 0 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.966 113.3 50.0 -66.8 -52.0 7.0 -7.9 12.6 54 54 A V H < S+ 0 0 2 -4,-2.7 8,-0.2 1,-0.2 -2,-0.2 0.907 119.8 39.1 -50.2 -49.4 7.9 -7.2 8.9 55 55 A D H < S+ 0 0 12 -4,-2.6 41,-0.3 -5,-0.2 -1,-0.2 0.772 127.4 29.1 -72.4 -32.1 8.1 -3.5 9.6 56 56 A b H < S+ 0 0 16 -4,-1.8 2,-1.4 -5,-0.2 -3,-0.2 0.570 88.6 90.3-116.0 -16.4 9.8 -3.4 13.0 57 57 A V >< - 0 0 3 -4,-2.5 3,-1.4 -5,-0.2 5,-0.4 -0.706 52.0-179.9 -84.2 89.8 12.0 -6.4 13.4 58 58 A S T 3 S+ 0 0 97 -2,-1.4 -1,-0.2 1,-0.3 -4,-0.0 0.706 71.5 68.0 -73.2 -19.2 15.1 -4.7 12.1 59 59 A E T 3 S+ 0 0 125 11,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.658 98.3 63.7 -71.3 -20.0 17.3 -7.8 12.5 60 60 A N S < S- 0 0 18 -3,-1.4 6,-0.2 -7,-0.2 3,-0.1 -0.472 90.9-117.1 -98.8 177.0 15.3 -9.5 9.8 61 61 A D > - 0 0 108 4,-2.6 3,-2.9 1,-0.3 5,-0.1 -0.140 35.8-136.5-109.6 31.3 15.0 -8.5 6.1 62 62 A G T > S+ 0 0 2 -5,-0.4 3,-0.9 1,-0.3 -1,-0.3 -0.267 87.8 1.6 56.1-116.3 11.2 -7.7 5.9 63 63 A a T 3 S+ 0 0 41 1,-0.2 -40,-1.6 -2,-0.1 -1,-0.3 0.442 127.4 71.1 -82.4 0.0 9.9 -9.3 2.7 64 64 A G B < S-j 23 0C 53 -3,-2.9 -1,-0.2 1,-0.4 -2,-0.2 0.292 113.8 -90.5 -92.1 4.8 13.4 -10.7 2.0 65 65 A G < - 0 0 20 -3,-0.9 -4,-2.6 -42,-0.6 -1,-0.4 -0.443 48.0-177.5 110.7 178.1 13.1 -13.2 4.8 66 66 A G - 0 0 29 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.1 -0.967 27.2 -85.4 165.5 176.0 14.0 -13.6 8.5 67 67 A Y > - 0 0 132 -2,-0.3 4,-1.0 1,-0.1 -8,-0.1 -0.853 19.5-137.9-118.0 144.1 14.1 -15.8 11.6 68 68 A M H >> S+ 0 0 7 -2,-0.3 4,-2.1 1,-0.2 3,-0.5 0.903 102.8 61.5 -67.7 -41.3 11.4 -16.4 14.1 69 69 A T H 3> S+ 0 0 30 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.881 102.3 52.3 -51.6 -45.6 13.8 -16.1 17.1 70 70 A N H 3> S+ 0 0 30 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.840 108.8 50.5 -58.1 -37.1 14.5 -12.4 16.1 71 71 A A H S+ 0 0 0 -4,-2.5 5,-1.6 1,-0.2 4,-0.6 0.891 114.0 47.0 -64.0 -39.9 8.2 -8.8 20.9 76 76 A Q H ><5S+ 0 0 87 -4,-2.1 3,-0.9 2,-0.2 -1,-0.2 0.956 116.2 42.7 -57.3 -54.6 9.9 -9.2 24.3 77 77 A K H 3<5S+ 0 0 172 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.815 115.0 50.0 -66.4 -35.7 12.1 -6.1 24.0 78 78 A N H 3<5S- 0 0 38 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.540 106.4-127.4 -81.0 -7.8 9.2 -4.0 22.6 79 79 A R T <<5S+ 0 0 172 -3,-0.9 2,-0.2 -4,-0.6 -3,-0.2 0.713 76.2 13.6 63.7 24.7 6.9 -5.0 25.5 80 80 A G < - 0 0 0 -5,-1.6 2,-0.3 -6,-0.3 26,-0.2 -0.878 58.3-129.2 162.8 166.3 4.2 -6.1 22.9 81 81 A I E -L 105 0E 0 24,-1.4 23,-2.8 -2,-0.2 24,-1.2 -0.975 35.0-121.9-135.9 138.3 3.0 -7.0 19.5 82 82 A D E -L 103 0E 2 -2,-0.3 -33,-2.3 21,-0.3 21,-0.2 -0.340 28.2-102.8 -72.8 162.3 -0.2 -5.4 18.0 83 83 A S B > -K 48 0D 16 19,-1.8 4,-1.1 -35,-0.3 -35,-0.3 -0.405 29.6-112.7 -74.3 158.5 -3.2 -7.3 16.8 84 84 A E T 4 S+ 0 0 38 -37,-2.2 3,-0.2 1,-0.2 -36,-0.1 0.872 122.0 53.4 -53.8 -42.3 -3.8 -7.9 13.0 85 85 A D T 4 S+ 0 0 150 -38,-0.5 -1,-0.2 1,-0.2 -37,-0.1 0.867 110.4 46.2 -66.6 -31.8 -6.8 -5.5 13.4 86 86 A A T 4 S+ 0 0 49 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.709 131.5 19.0 -79.1 -23.3 -4.6 -2.8 14.9 87 87 A Y S < S- 0 0 14 -4,-1.1 -35,-0.4 -3,-0.2 -36,-0.4 -0.617 89.8-154.6-152.4 78.0 -1.8 -3.1 12.4 88 88 A P - 0 0 71 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.119 22.8 -99.4 -67.9 155.1 -3.2 -4.9 9.2 89 89 A Y + 0 0 49 1,-0.1 -5,-0.0 2,-0.1 -40,-0.0 -0.579 38.8 169.7 -77.0 124.1 -1.2 -6.9 6.6 90 90 A V - 0 0 72 -2,-0.3 -1,-0.1 2,-0.3 3,-0.1 0.504 44.4-122.5-112.5 -9.6 -0.3 -4.9 3.5 91 91 A G S S+ 0 0 26 1,-0.2 2,-0.3 -71,-0.1 -70,-0.1 0.654 82.6 71.2 77.0 14.3 2.2 -7.4 1.8 92 92 A Q S S- 0 0 119 -70,-0.1 -2,-0.3 -71,-0.1 2,-0.2 -0.970 89.2 -93.5-152.9 156.9 5.2 -5.0 1.6 93 93 A E + 0 0 107 -2,-0.3 2,-0.2 -39,-0.1 -38,-0.1 -0.491 47.6 169.3 -75.6 139.7 7.6 -3.5 4.1 94 94 A E - 0 0 70 -43,-0.2 3,-0.1 -2,-0.2 -1,-0.0 -0.711 44.3 -61.7-136.5-179.9 6.7 -0.0 5.5 95 95 A S - 0 0 99 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 -0.368 65.5 -93.3 -66.3 151.4 7.8 2.2 8.2 96 96 A b + 0 0 67 -41,-0.3 -1,-0.1 1,-0.1 -44,-0.1 -0.577 48.4 171.6 -66.2 120.5 7.5 0.8 11.7 97 97 A M + 0 0 91 -2,-0.5 -1,-0.1 -3,-0.1 2,-0.1 -0.175 11.9 159.7-125.9 36.7 4.2 2.0 13.0 98 98 A Y - 0 0 42 -46,-0.1 -11,-0.0 2,-0.0 -2,-0.0 -0.418 15.9-173.9 -63.0 133.3 3.9 0.0 16.3 99 99 A N > - 0 0 83 -2,-0.1 3,-1.7 1,-0.1 4,-0.2 -0.989 22.3-145.4-128.4 122.1 1.4 1.6 18.8 100 100 A P G > S+ 0 0 70 0, 0.0 3,-1.1 0, 0.0 -19,-0.1 0.654 94.5 71.5 -59.6 -16.1 1.1 0.1 22.2 101 101 A T G 3 S+ 0 0 127 1,-0.2 -3,-0.0 -15,-0.1 -15,-0.0 0.738 98.6 49.4 -77.4 -16.8 -2.6 0.9 22.4 102 102 A G G < S+ 0 0 18 -3,-1.7 -19,-1.8 -16,-0.1 -1,-0.2 0.344 83.0 138.8 -92.6 7.2 -3.2 -2.0 19.8 103 103 A K E < +L 82 0E 81 -3,-1.1 -21,-0.3 -21,-0.2 3,-0.1 -0.264 19.7 165.6 -58.5 132.5 -1.0 -4.4 21.9 104 104 A A E + 0 0 27 -23,-2.8 2,-0.3 1,-0.3 -22,-0.2 0.444 57.9 18.2-130.0 -11.1 -2.5 -7.9 22.0 105 105 A A E -L 81 0E 7 -24,-1.2 -24,-1.4 -30,-0.0 -1,-0.3 -0.990 56.7-152.5-159.7 161.9 0.2 -10.2 23.3 106 106 A K - 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