==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-DEC-09 3KWB . COMPND 2 MOLECULE: CATHEPSIN K; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.C.M.UITDEHAAG,M.VAN ZEELAND . 425 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19118.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 18.4 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 29 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 19.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.6 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 2 0 0 2 0 0 2 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 . 8 3 1 1 4 0 2 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 . 2 0 0 0 0 0 1 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 1001 X A 0 0 94 0, 0.0 122,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 136.3 9.7 -12.0 50.2 2 1002 X P - 0 0 68 0, 0.0 3,-0.1 0, 0.0 124,-0.1 -0.154 360.0-120.3 -58.3 151.0 12.8 -9.6 49.9 3 1003 X D S S+ 0 0 147 1,-0.2 2,-0.3 168,-0.0 0, 0.0 0.821 100.5 8.3 -63.3 -28.9 13.1 -6.6 52.2 4 1004 X S - 0 0 71 166,-0.1 2,-0.3 122,-0.0 166,-0.2 -0.990 70.0-168.7-151.3 150.3 13.0 -4.6 49.0 5 1005 X V E -A 169 0A 11 164,-2.1 164,-2.3 -2,-0.3 2,-0.2 -0.994 9.3-179.4-143.2 145.4 12.3 -5.3 45.3 6 1006 X D E > -A 168 0A 15 -2,-0.3 3,-1.7 162,-0.2 4,-0.3 -0.747 7.1-171.1-149.1 96.2 12.7 -3.3 42.0 7 1007 X Y G > >S+ 0 0 12 160,-2.8 5,-2.2 1,-0.3 3,-0.6 0.588 82.7 74.3 -64.9 -11.3 11.7 -5.1 38.8 8 1008 X R G > 5S+ 0 0 97 159,-0.3 3,-1.1 1,-0.2 -1,-0.3 0.855 95.3 53.5 -67.1 -32.9 13.2 -2.3 36.7 9 1009 X K G < 5S+ 0 0 173 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.602 105.8 53.8 -74.8 -14.4 16.5 -3.9 37.7 10 1010 X K G < 5S- 0 0 125 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.2 0.150 117.1-109.5-107.4 17.8 15.2 -7.2 36.4 11 1011 X G T < 5S+ 0 0 29 -3,-1.1 -3,-0.2 1,-0.1 -2,-0.1 0.693 84.0 121.1 64.5 24.0 14.3 -6.0 32.9 12 1012 X Y < + 0 0 35 -5,-2.2 2,-0.5 155,-0.1 -4,-0.2 0.527 56.7 76.7 -92.0 -7.8 10.5 -6.2 33.4 13 1013 X V - 0 0 24 -6,-0.4 3,-0.1 -5,-0.2 -2,-0.1 -0.904 60.7-153.1-120.6 131.1 9.8 -2.5 32.8 14 1014 X T - 0 0 3 -2,-0.5 3,-0.1 1,-0.2 -2,-0.0 -0.382 44.7 -75.8 -84.7 166.5 9.6 -0.4 29.7 15 1015 X P - 0 0 79 0, 0.0 -1,-0.2 0, 0.0 177,-0.1 -0.105 60.9 -79.2 -61.7 161.6 10.3 3.4 29.7 16 1016 X V - 0 0 16 175,-0.2 2,-0.2 -3,-0.1 170,-0.2 -0.335 50.1-151.1 -62.3 140.2 7.8 6.0 31.0 17 1017 X K - 0 0 49 165,-0.5 168,-2.5 168,-0.2 2,-0.5 -0.647 9.9-129.3-110.7 168.5 5.0 6.8 28.7 18 1018 X N B -I 184 0B 43 166,-0.2 166,-0.2 -2,-0.2 333,-0.1 -0.926 13.5-172.9-123.9 106.6 2.9 10.0 28.2 19 1019 X Q > - 0 0 14 164,-2.8 3,-1.1 -2,-0.5 2,-0.2 0.654 28.4-160.8 -71.8 -14.9 -0.9 9.5 28.2 20 1020 X G T 3 - 0 0 24 163,-0.2 -1,-0.2 1,-0.2 344,-0.1 -0.484 55.8 -27.6 74.2-138.4 -1.4 13.1 27.2 21 1021 X Q T 3 S+ 0 0 98 -2,-0.2 2,-0.5 70,-0.2 -1,-0.2 0.123 110.5 102.3-101.0 17.4 -4.9 14.6 27.7 22 1022 X a S < S- 0 0 3 -3,-1.1 2,-2.2 70,-0.1 42,-0.1 -0.888 75.3-132.1-102.6 130.9 -6.7 11.3 27.5 23 1023 X G + 0 0 32 40,-0.7 3,-0.3 -2,-0.5 42,-0.2 -0.303 65.7 127.3 -79.4 56.9 -7.8 9.8 30.8 24 1024 X S >> + 0 0 0 -2,-2.2 3,-1.7 1,-0.2 4,-1.6 0.015 16.2 126.2-102.3 26.2 -6.4 6.4 29.8 25 1025 X C H 3> S+ 0 0 18 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.871 71.2 61.2 -51.1 -38.8 -4.2 5.8 32.9 26 1026 X W H 3> S+ 0 0 2 -3,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.812 103.3 51.3 -59.3 -30.1 -6.0 2.4 33.4 27 1027 X A H <> S+ 0 0 0 -3,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.907 111.1 45.0 -74.5 -43.7 -4.7 1.4 29.9 28 1028 X F H X S+ 0 0 22 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.910 114.0 51.2 -66.3 -39.2 -1.1 2.3 30.6 29 1029 X S H X S+ 0 0 4 -4,-2.9 4,-2.2 -5,-0.2 -2,-0.2 0.950 112.5 45.0 -60.9 -50.1 -1.3 0.6 34.0 30 1030 X S H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.898 113.7 50.5 -60.3 -43.4 -2.8 -2.6 32.5 31 1031 X V H X S+ 0 0 6 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.888 108.4 52.3 -63.5 -40.9 -0.1 -2.6 29.7 32 1032 X G H X S+ 0 0 4 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.945 110.5 47.0 -61.8 -47.5 2.7 -2.1 32.2 33 1033 X A H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.907 114.5 48.2 -60.0 -42.9 1.5 -5.1 34.3 34 1034 X L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.902 106.7 55.7 -64.5 -42.6 1.2 -7.2 31.1 35 1035 X E H X S+ 0 0 3 -4,-2.8 4,-1.6 1,-0.2 11,-0.2 0.850 106.6 52.6 -59.6 -34.9 4.6 -6.1 29.8 36 1036 X G H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.927 110.8 44.5 -68.5 -45.1 6.1 -7.4 33.0 37 1037 X Q H X S+ 0 0 17 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.904 110.1 55.1 -67.2 -40.7 4.5 -10.9 32.8 38 1038 X L H X>S+ 0 0 13 -4,-2.7 4,-3.1 1,-0.2 5,-0.5 0.902 109.6 48.3 -57.5 -41.3 5.3 -11.2 29.1 39 1039 X K H X5S+ 0 0 55 -4,-1.6 4,-2.1 -5,-0.2 -1,-0.2 0.919 111.2 49.5 -64.7 -44.3 9.0 -10.6 30.0 40 1040 X K H <5S+ 0 0 97 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.867 118.5 40.2 -62.9 -36.6 8.9 -13.1 32.8 41 1041 X K H <5S+ 0 0 119 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.867 131.9 19.0 -82.9 -40.0 7.3 -15.7 30.4 42 1042 X T H <5S- 0 0 68 -4,-3.1 -3,-0.2 2,-0.3 -2,-0.2 0.617 92.5-123.4-107.9 -16.4 9.2 -15.2 27.2 43 1043 X G S < + 0 0 0 33,-2.4 4,-0.8 -2,-0.2 33,-0.2 -0.707 34.2 174.1 -90.9 108.5 -0.6 -1.2 23.1 50 1050 X P H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.807 85.2 59.2 -76.1 -29.6 -2.7 1.0 25.5 51 1051 X Q H > S+ 0 0 0 36,-0.4 4,-2.7 1,-0.2 5,-0.3 0.857 97.9 61.2 -65.2 -34.1 -4.6 2.5 22.6 52 1052 X N H > S+ 0 0 0 35,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.901 110.1 40.8 -58.0 -41.4 -5.7 -1.0 21.7 53 1053 X L H X S+ 0 0 0 -4,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.927 111.7 54.8 -73.4 -46.9 -7.3 -1.2 25.1 54 1054 X V H < S+ 0 0 6 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.915 118.0 35.2 -53.4 -46.6 -8.8 2.3 25.0 55 1055 X D H < S+ 0 0 23 -4,-2.7 41,-0.4 1,-0.1 -1,-0.2 0.768 126.4 36.7 -81.3 -26.9 -10.6 1.7 21.7 56 1056 X b H < S+ 0 0 15 -4,-1.5 2,-1.4 -5,-0.3 -2,-0.2 0.591 86.9 90.0-106.3 -12.2 -11.5 -2.0 22.2 57 1057 X V >< + 0 0 4 -4,-2.6 3,-1.9 1,-0.2 5,-0.5 -0.681 45.3 175.3 -89.1 89.2 -12.4 -2.5 25.9 58 1058 X S T 3 S+ 0 0 101 -2,-1.4 -1,-0.2 1,-0.3 -4,-0.0 0.673 74.6 71.6 -65.4 -18.2 -16.1 -1.8 25.7 59 1059 X E T 3 S+ 0 0 94 11,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.654 103.1 50.3 -71.2 -15.2 -16.3 -2.7 29.4 60 1060 X N S < S- 0 0 10 -3,-1.9 6,-0.2 -7,-0.2 4,-0.0 -0.467 89.1-115.5-112.2-174.7 -14.5 0.5 30.0 61 1061 X D > - 0 0 109 4,-2.8 3,-2.4 1,-0.4 5,-0.2 -0.017 38.3-133.6-115.4 29.6 -15.0 4.2 29.0 62 1062 X G G > S- 0 0 6 -5,-0.5 3,-1.5 1,-0.3 -1,-0.4 -0.330 85.1 -6.7 58.0-131.2 -11.9 4.9 26.8 63 1063 X a G 3 S+ 0 0 26 1,-0.3 -40,-0.7 -39,-0.1 -1,-0.3 0.657 132.6 69.9 -69.1 -15.2 -10.4 8.2 27.8 64 1064 X G G < S- 0 0 62 -3,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.470 116.6 -72.8 -82.6 -2.3 -13.4 8.7 30.0 65 1065 X G < + 0 0 20 -3,-1.5 -4,-2.8 -42,-0.2 -1,-0.3 -0.662 54.7 164.6 134.6 169.7 -12.4 6.0 32.5 66 1066 X G - 0 0 22 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.1 -0.899 31.2 -96.2 160.5 171.7 -12.0 2.3 33.1 67 1067 X Y > - 0 0 134 -2,-0.3 4,-1.1 1,-0.1 3,-0.2 -0.893 18.4-134.3-119.1 147.8 -10.5 -0.5 35.2 68 1068 X M H > S+ 0 0 7 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.831 105.6 63.0 -65.8 -33.3 -7.4 -2.6 34.7 69 1069 X T H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.911 102.2 49.0 -58.8 -43.4 -9.4 -5.7 35.5 70 1070 X N H > S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.844 109.5 54.7 -65.3 -32.3 -11.6 -5.2 32.5 71 1071 X A H X S+ 0 0 0 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.943 107.0 47.8 -66.9 -48.9 -8.5 -4.7 30.4 72 1072 X F H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 37,-0.2 0.898 111.9 51.2 -59.8 -39.5 -6.9 -8.0 31.4 73 1073 X Q H X S+ 0 0 54 -4,-2.0 4,-3.1 -5,-0.2 5,-0.3 0.876 107.5 53.4 -65.6 -37.6 -10.2 -9.8 30.7 74 1074 X Y H X S+ 0 0 24 -4,-1.9 4,-3.8 2,-0.2 5,-0.3 0.938 107.5 50.1 -61.6 -48.1 -10.4 -8.2 27.2 75 1075 X V H <>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 4,-0.5 0.900 114.3 46.0 -57.1 -43.0 -6.9 -9.4 26.3 76 1076 X Q H ><5S+ 0 0 70 -4,-1.9 3,-0.9 3,-0.2 -2,-0.2 0.973 119.3 38.7 -64.1 -57.3 -7.9 -12.9 27.5 77 1077 X K H 3<5S+ 0 0 134 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.888 116.0 51.6 -62.0 -41.5 -11.2 -13.0 25.7 78 1078 X N T 3<5S- 0 0 45 -4,-3.8 -1,-0.3 -5,-0.3 -2,-0.2 0.603 109.4-128.1 -70.7 -11.4 -9.9 -11.2 22.6 79 1079 X R T < 5S+ 0 0 174 -3,-0.9 2,-0.2 -4,-0.5 -3,-0.2 0.822 73.0 3.4 65.9 34.0 -7.1 -13.8 22.5 80 1080 X G < - 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0 0 17 -2,-0.4 265,-0.2 2,-0.2 -1,-0.2 0.549 44.5-134.7-124.0 -27.9 -2.8 8.7 20.0 91 1091 X G + 0 0 20 1,-0.3 2,-0.3 -71,-0.1 -70,-0.2 0.928 66.0 109.7 70.2 45.8 -4.8 9.2 23.1 92 1092 X Q S S- 0 0 63 -70,-0.1 -1,-0.3 264,-0.1 2,-0.3 -0.982 76.9 -93.4-148.0 151.3 -8.1 9.9 21.3 93 1093 X E + 0 0 100 -2,-0.3 2,-0.3 -3,-0.1 -38,-0.1 -0.511 54.6 155.1 -71.2 129.6 -11.3 8.0 21.0 94 1094 X E - 0 0 63 -2,-0.3 3,-0.1 -43,-0.1 -2,-0.0 -0.981 48.0 -90.2-150.6 154.0 -11.5 5.8 17.9 95 1095 X S - 0 0 90 -2,-0.3 -39,-0.1 1,-0.1 2,-0.1 -0.231 63.1 -81.0 -62.6 155.5 -13.3 2.7 16.9 96 1096 X b + 0 0 66 -41,-0.4 -1,-0.1 1,-0.1 -44,-0.1 -0.390 48.1 175.1 -62.5 131.1 -11.5 -0.6 17.7 97 1097 X M + 0 0 109 -2,-0.1 -1,-0.1 -3,-0.1 -45,-0.1 -0.014 16.1 160.8-127.1 26.9 -8.8 -1.4 15.1 98 1098 X Y - 0 0 41 -46,-0.2 -11,-0.0 1,-0.1 -17,-0.0 -0.183 19.4-165.8 -52.1 138.8 -7.3 -4.5 16.7 99 1099 X N > - 0 0 78 1,-0.1 3,-2.2 -13,-0.0 4,-0.2 -0.943 17.0-151.1-134.6 112.2 -5.3 -6.6 14.2 100 1100 X P G > S+ 0 0 79 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.764 93.3 68.8 -51.4 -29.2 -4.3 -10.2 15.2 101 1101 X T G 3 S+ 0 0 129 1,-0.3 -15,-0.0 -15,-0.1 0, 0.0 0.770 100.1 49.3 -64.4 -23.7 -1.2 -10.0 13.0 102 1102 X G G < S+ 0 0 14 -3,-2.2 -19,-1.7 -16,-0.1 -1,-0.3 0.343 81.2 139.0 -95.8 6.2 0.3 -7.4 15.4 103 1103 X K E < +K 82 0D 100 -3,-1.7 -21,-0.3 -21,-0.2 3,-0.1 -0.225 18.9 166.5 -52.9 133.1 -0.5 -9.6 18.5 104 1104 X A E + 0 0 25 -23,-2.8 2,-0.3 1,-0.4 -22,-0.2 0.410 59.9 17.6-130.5 -4.1 2.4 -9.4 20.9 105 1105 X A E -K 81 0D 8 -24,-1.1 -24,-1.9 -30,-0.1 -1,-0.4 -0.959 55.5-156.8-168.1 149.9 0.9 -10.9 24.1 106 1106 X K - 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