==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-OCT-09 3K9M . COMPND 2 MOLECULE: CATHEPSIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RENKO,D.TURK . 704 4 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28929.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 440 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 159 22.6 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 60 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 119 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.1 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 4 0 0 1 2 1 2 2 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 13 7 1 0 5 1 3 4 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 1 0 0 2 0 0 2 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 L 0 0 200 0, 0.0 2,-0.1 0, 0.0 161,-0.0 0.000 360.0 360.0 360.0 -31.2 -9.1 1.8 14.3 2 2 A P - 0 0 44 0, 0.0 3,-0.1 0, 0.0 205,-0.0 -0.470 360.0-128.9 -82.2 167.5 -8.7 -1.9 14.9 3 3 A A S S+ 0 0 83 1,-0.3 2,-0.4 -2,-0.1 0, 0.0 0.845 96.0 24.5 -72.2 -38.1 -7.9 -3.4 18.3 4 4 A S + 0 0 87 203,-0.1 2,-0.4 2,-0.0 -1,-0.3 -0.996 68.4 177.1-136.6 128.0 -5.0 -5.4 16.9 5 5 A F E +A 206 0A 14 201,-2.2 201,-2.6 -2,-0.4 2,-0.4 -0.994 5.6 174.7-138.3 134.7 -2.9 -4.8 13.8 6 6 A D E >> -A 205 0A 32 -2,-0.4 4,-1.5 199,-0.2 3,-1.5 -0.964 20.8-154.8-138.0 116.9 0.2 -6.6 12.4 7 7 A A H 3> S+ 0 0 0 197,-1.8 4,-1.9 -2,-0.4 -1,-0.1 0.784 93.7 65.2 -60.9 -29.7 1.7 -5.7 9.1 8 8 A R H 34 S+ 0 0 68 196,-0.2 -1,-0.3 1,-0.2 6,-0.1 0.713 109.6 39.7 -66.1 -17.0 3.1 -9.2 8.6 9 9 A E H <4 S+ 0 0 154 -3,-1.5 -2,-0.2 2,-0.1 -1,-0.2 0.785 114.2 50.7 -98.9 -33.9 -0.4 -10.4 8.4 10 10 A Q H < S+ 0 0 94 -4,-1.5 -2,-0.2 1,-0.2 -3,-0.1 0.786 125.2 25.1 -74.8 -32.7 -2.0 -7.6 6.3 11 11 A W >< + 0 0 40 -4,-1.9 3,-1.5 -5,-0.2 -1,-0.2 -0.396 69.8 157.2-133.7 60.8 0.6 -7.6 3.6 12 12 A P T 3 + 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.577 65.0 74.5 -61.4 -14.0 2.1 -11.2 3.6 13 13 A Q T 3 S+ 0 0 107 1,-0.2 -5,-0.1 -3,-0.1 -3,-0.0 0.424 81.3 81.6 -82.7 2.3 3.3 -10.9 -0.0 14 14 A a X - 0 0 4 -3,-1.5 3,-2.3 1,-0.2 4,-0.5 -0.758 60.0-170.5-115.4 84.4 6.1 -8.7 1.1 15 15 A P G > S+ 0 0 33 0, 0.0 3,-3.1 0, 0.0 4,-0.4 0.826 80.1 66.7 -35.4 -54.8 9.0 -10.7 2.5 16 16 A T G > S+ 0 0 10 1,-0.3 3,-0.9 2,-0.2 24,-0.2 0.683 90.6 63.9 -49.7 -27.0 10.9 -7.7 3.9 17 17 A I G < S+ 0 0 1 -3,-2.3 -1,-0.3 1,-0.2 -9,-0.2 0.741 106.6 43.5 -72.2 -22.2 8.2 -7.0 6.5 18 18 A K G < S+ 0 0 126 -3,-3.1 2,-0.3 -4,-0.5 -1,-0.2 0.398 97.1 104.9-101.1 6.9 8.9 -10.3 8.2 19 19 A E < - 0 0 67 -3,-0.9 2,-0.5 -4,-0.4 210,-0.0 -0.649 52.6-157.0-100.1 144.0 12.7 -10.0 8.0 20 20 A I - 0 0 27 -2,-0.3 2,-0.2 208,-0.0 203,-0.2 -0.957 11.9-154.8-117.6 125.9 15.2 -9.1 10.7 21 21 A R - 0 0 29 -2,-0.5 201,-1.6 198,-0.2 2,-0.6 -0.643 15.0-126.1 -99.8 155.5 18.5 -7.6 9.9 22 22 A D B -I 221 0B 23 199,-0.2 199,-0.2 -2,-0.2 198,-0.0 -0.937 16.9-167.8-106.8 117.4 21.8 -7.9 11.9 23 23 A Q > - 0 0 0 197,-1.9 3,-0.6 -2,-0.6 5,-0.2 0.689 22.7-161.7 -81.2 -23.4 23.2 -4.5 12.6 24 24 A G T 3 - 0 0 0 1,-0.2 280,-2.0 196,-0.2 -1,-0.2 -0.487 48.3 -27.2 79.6-145.9 26.6 -5.6 13.9 25 25 A S T 3 S+ 0 0 14 81,-0.5 2,-0.3 278,-0.2 -1,-0.2 0.249 110.6 80.3 -94.6 4.4 29.2 -3.5 15.9 26 26 A b S < S- 0 0 5 -3,-0.6 2,-2.4 79,-0.1 46,-0.2 -0.910 82.9-112.3-127.6 151.5 28.2 -0.1 14.8 27 27 A G B +j 72 0C 0 44,-2.9 46,-0.9 -2,-0.3 3,-0.2 -0.379 68.7 124.4 -79.4 67.0 25.5 2.5 15.7 28 28 A S >> + 0 0 0 -2,-2.4 4,-2.5 -5,-0.2 3,-1.7 0.157 28.4 116.5-106.7 12.7 23.6 2.4 12.4 29 29 A C H 3> S+ 0 0 0 1,-0.3 4,-3.1 273,-0.3 5,-0.3 0.907 75.9 58.1 -47.7 -42.9 20.2 1.6 14.0 30 30 A W H 3> S+ 0 0 0 228,-0.7 4,-1.0 -3,-0.2 -1,-0.3 0.836 108.5 45.1 -53.6 -35.4 19.1 5.0 12.6 31 31 A A H <> S+ 0 0 0 -3,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.885 115.6 45.7 -77.8 -41.7 20.0 3.8 9.1 32 32 A F H X S+ 0 0 3 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.919 108.3 54.7 -65.7 -47.6 18.4 0.3 9.5 33 33 A G H X S+ 0 0 3 -4,-3.1 4,-1.8 -5,-0.2 -1,-0.2 0.924 115.0 42.4 -51.4 -45.5 15.1 1.6 11.0 34 34 A A H X S+ 0 0 0 -4,-1.0 4,-2.8 -5,-0.3 -2,-0.2 0.943 115.6 44.9 -69.2 -57.4 14.7 4.0 8.0 35 35 A V H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 19,-0.3 0.747 113.2 52.4 -63.0 -26.7 15.7 1.6 5.2 36 36 A E H X S+ 0 0 4 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.926 112.7 42.3 -79.2 -34.2 13.6 -1.2 6.6 37 37 A A H X S+ 0 0 0 -4,-1.8 4,-3.1 -5,-0.3 -2,-0.2 0.938 116.0 50.1 -68.7 -45.3 10.4 0.9 6.9 38 38 A I H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.910 110.8 49.8 -54.0 -50.2 11.2 2.4 3.4 39 39 A S H X S+ 0 0 1 -4,-2.2 4,-1.4 1,-0.2 13,-0.3 0.944 113.2 47.0 -49.7 -53.7 11.7 -1.2 2.1 40 40 A D H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 3,-0.4 0.933 111.6 50.7 -55.1 -49.5 8.4 -2.2 3.6 41 41 A R H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.765 103.1 58.2 -68.1 -28.2 6.6 0.9 2.3 42 42 A I H X S+ 0 0 10 -4,-1.9 4,-0.6 -3,-0.3 8,-0.3 0.902 110.1 44.9 -65.3 -40.1 7.8 0.4 -1.3 43 43 A a H >X>S+ 0 0 1 -4,-1.4 5,-2.1 -3,-0.4 3,-1.4 0.956 114.2 47.3 -66.9 -52.0 6.2 -3.1 -1.4 44 44 A I H ><5S+ 0 0 19 -4,-2.2 3,-0.9 1,-0.3 -2,-0.2 0.925 111.3 52.2 -60.1 -44.5 3.0 -1.9 0.2 45 45 A H H 3<5S+ 0 0 42 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.583 114.7 40.4 -70.8 -11.4 2.8 1.1 -2.1 46 46 A T H X<5S- 0 0 15 -3,-1.4 3,-0.7 -4,-0.6 -1,-0.2 0.435 111.0-112.5-116.3 2.0 3.2 -1.0 -5.4 47 47 A N T <<5S- 0 0 126 -4,-1.0 -3,-0.2 -3,-0.9 -2,-0.1 0.768 76.4 -53.9 73.8 30.0 1.0 -4.0 -4.3 48 48 A A T 3 + 0 0 0 34,-3.3 4,-1.7 1,-0.2 -1,-0.2 -0.435 38.8 178.1 -70.5 110.7 20.4 -0.3 0.8 56 56 A A H > S+ 0 0 4 -2,-0.5 4,-2.5 2,-0.2 5,-0.2 0.873 90.0 55.4 -69.9 -40.9 21.5 0.3 4.4 57 57 A E H > S+ 0 0 8 44,-0.6 4,-3.4 1,-0.2 5,-0.4 0.945 108.2 49.8 -52.4 -46.9 25.1 0.5 3.1 58 58 A D H >>S+ 0 0 0 43,-0.6 4,-2.5 2,-0.2 5,-0.9 0.905 111.1 47.3 -59.4 -45.6 23.9 3.3 0.7 59 59 A L H X>S+ 0 0 0 -4,-1.7 4,-0.9 1,-0.2 5,-0.6 0.932 120.0 39.8 -61.9 -45.3 22.1 5.3 3.5 60 60 A L H <5S+ 0 0 3 -4,-2.5 4,-0.2 3,-0.2 -2,-0.2 0.858 125.1 33.3 -72.3 -42.8 25.1 5.0 5.7 61 61 A T H <5S+ 0 0 11 -4,-3.4 67,-0.4 -5,-0.2 -3,-0.2 0.775 125.6 36.8 -93.9 -27.7 27.9 5.5 3.2 62 62 A c H <5S+ 0 0 13 -4,-2.5 -3,-0.2 -5,-0.4 3,-0.2 0.850 118.2 44.2-100.6 -32.9 26.4 7.9 0.8 63 63 A d T >< < + 0 0 22 -5,-0.6 3,-0.7 1,-0.3 6,-0.6 -0.256 61.7 8.1 61.3-116.9 27.5 10.0 5.0 65 65 A S G > S+ 0 0 114 1,-0.2 3,-0.6 2,-0.2 -1,-0.3 0.691 121.6 67.4 -70.2 -22.7 28.2 13.1 7.1 66 66 A M G < S+ 0 0 98 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.715 102.8 43.3 -76.7 -20.9 24.9 14.7 6.4 67 67 A d G < S- 0 0 1 -3,-0.7 8,-2.8 -8,-0.1 2,-0.3 0.374 127.0 -73.9-105.1 -0.2 22.8 12.2 8.3 68 68 A G B < S-L 74 0E 20 -3,-0.6 6,-0.3 6,-0.3 3,-0.1 -0.979 73.0 -44.1 149.0-134.1 25.1 11.9 11.4 69 69 A D > - 0 0 111 4,-1.2 3,-1.5 1,-0.3 2,-0.2 -0.176 68.1-125.2-131.8 45.0 28.4 10.2 12.1 70 70 A G T > S+ 0 0 7 -6,-0.6 3,-1.1 1,-0.3 -1,-0.3 -0.328 92.7 10.9 60.0-117.4 27.9 6.8 10.4 71 71 A b T 3 S+ 0 0 10 1,-0.2 -44,-2.9 -2,-0.2 -1,-0.3 0.301 127.0 62.6 -78.8 9.0 28.6 4.0 12.9 72 72 A N B < S-j 27 0C 33 -3,-1.5 189,-0.3 1,-0.5 -1,-0.2 0.073 120.7 -62.5-117.1 19.2 28.6 6.5 15.8 73 73 A G < + 0 0 3 -3,-1.1 -4,-1.2 -46,-0.9 -1,-0.5 -0.736 54.8 179.9 123.4-177.4 25.1 7.7 15.6 74 74 A G B -L 68 0E 4 -6,-0.3 -6,-0.3 -2,-0.2 186,-0.1 -0.942 30.6 -80.8 158.1-178.0 22.9 9.6 13.1 75 75 A Y >> - 0 0 120 -8,-2.8 4,-2.0 -2,-0.3 3,-0.7 -0.970 10.4-156.6-130.6 125.3 19.4 10.9 12.6 76 76 A P H 3> S+ 0 0 4 0, 0.0 4,-2.1 0, 0.0 5,-0.3 0.949 99.6 54.1 -53.6 -57.9 16.1 9.3 11.5 77 77 A A H 3> S+ 0 0 59 1,-0.2 4,-0.8 2,-0.2 171,-0.0 0.619 112.6 48.0 -59.7 -8.5 14.5 12.5 10.2 78 78 A E H <> S+ 0 0 74 -3,-0.7 4,-2.3 -11,-0.2 -1,-0.2 0.843 104.6 54.3 -99.0 -38.6 17.6 12.9 8.1 79 79 A A H X S+ 0 0 0 -4,-2.0 4,-1.2 -12,-0.2 -2,-0.2 0.894 113.2 46.9 -54.2 -42.9 17.8 9.4 6.6 80 80 A W H X S+ 0 0 0 -4,-2.1 4,-1.3 2,-0.2 3,-0.5 0.926 108.2 52.3 -71.1 -48.2 14.3 9.9 5.4 81 81 A N H X S+ 0 0 63 -4,-0.8 4,-1.8 -5,-0.3 3,-0.5 0.910 108.2 54.2 -50.6 -42.0 14.9 13.4 4.0 82 82 A F H X>S+ 0 0 5 -4,-2.3 4,-2.3 1,-0.2 5,-1.2 0.780 100.6 58.4 -65.7 -31.0 17.9 11.9 2.0 83 83 A W H <5S+ 0 0 0 -4,-1.2 64,-1.2 -3,-0.5 4,-0.4 0.885 109.1 47.3 -61.7 -37.6 15.7 9.2 0.5 84 84 A T H <5S+ 0 0 34 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.871 119.3 38.4 -69.9 -43.2 13.6 12.1 -0.9 85 85 A R H <5S+ 0 0 162 -4,-1.8 -2,-0.2 -5,-0.1 -3,-0.2 0.989 140.0 0.2 -76.2 -62.6 16.6 14.0 -2.2 86 86 A K T <5S- 0 0 80 -4,-2.3 -3,-0.2 1,-0.1 -2,-0.1 0.465 91.5-141.9-114.1 -4.6 19.0 11.4 -3.6 87 87 A G < - 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