==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-FEB-08 3CBJ . COMPND 2 MOLECULE: CATHEPSIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.REDZYNIA,G.D.BUJACZ,M.ABRAHAMSON,A.LJUNGGREN,M.JASKOLSKI,J . 367 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15905.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 61.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 21.8 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 0 1 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 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 PARALLEL BRIDGES PER LADDER . 9 2 1 0 1 0 2 2 1 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 . 0 1 2 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 60PA D 0 0 211 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 3.3 -27.9 -17.6 -16.4 2 61PA L + 0 0 132 2,-0.0 2,-1.1 0, 0.0 163,-0.0 -0.048 360.0 147.3-153.7 36.7 -25.2 -18.2 -13.7 3 62PA K - 0 0 175 1,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.673 34.1-155.5 -84.9 97.4 -23.1 -15.1 -14.2 4 1 A L - 0 0 30 -2,-1.1 161,-0.1 1,-0.1 4,-0.1 -0.486 20.2-114.9 -68.2 138.5 -21.6 -14.2 -10.8 5 2 A P - 0 0 40 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.320 20.3-116.2 -70.9 160.5 -20.7 -10.5 -10.4 6 3 A A S S+ 0 0 76 1,-0.1 2,-0.3 -2,-0.0 -2,-0.1 0.797 100.7 17.8 -67.1 -31.8 -17.0 -9.5 -9.9 7 4 A S + 0 0 65 203,-0.1 2,-0.3 2,-0.0 203,-0.2 -0.979 65.9 178.5-135.4 156.8 -18.0 -8.2 -6.4 8 5 A F E -A 209 0A 17 201,-2.6 201,-2.3 -2,-0.3 2,-0.4 -0.962 7.5-170.3-156.8 136.3 -20.9 -8.7 -4.1 9 6 A D E >> -A 208 0A 24 -2,-0.3 4,-2.0 199,-0.2 3,-1.5 -0.976 17.4-150.1-133.9 114.7 -21.6 -7.4 -0.6 10 7 A A H 3> S+ 0 0 0 197,-2.6 4,-2.2 -2,-0.4 198,-0.1 0.781 97.7 63.0 -52.1 -31.6 -24.6 -8.9 1.3 11 8 A R H 34 S+ 0 0 66 196,-0.2 -1,-0.3 1,-0.2 6,-0.2 0.823 109.5 40.6 -66.0 -28.6 -25.0 -5.5 3.1 12 9 A E H <4 S+ 0 0 149 -3,-1.5 -2,-0.2 1,-0.1 -1,-0.2 0.830 113.8 50.4 -87.0 -35.0 -25.7 -3.9 -0.3 13 10 A Q H < S+ 0 0 98 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.853 124.6 29.9 -72.1 -34.1 -27.9 -6.6 -1.8 14 11 A W S >< S+ 0 0 40 -4,-2.2 3,-1.7 -5,-0.2 -1,-0.3 -0.580 71.8 162.7-123.1 71.3 -30.1 -6.7 1.3 15 12 A P T 3 S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.617 71.3 60.0 -74.0 -10.9 -29.9 -3.1 2.7 16 13 A Q T 3 S+ 0 0 148 1,-0.1 3,-0.1 -3,-0.1 -5,-0.1 0.231 84.3 86.2 -97.7 15.4 -33.0 -3.5 4.9 17 14 A a X - 0 0 3 -3,-1.7 3,-1.4 -6,-0.2 4,-0.5 -0.835 56.8-178.4-112.3 86.2 -31.4 -6.4 6.9 18 15 A P G >> S+ 0 0 69 0, 0.0 3,-1.3 0, 0.0 4,-0.6 0.789 73.0 70.2 -61.6 -27.9 -29.5 -4.4 9.6 19 16 A T G >4 S+ 0 0 3 1,-0.3 3,-0.9 2,-0.2 24,-0.2 0.802 87.7 65.7 -62.4 -26.3 -28.0 -7.6 11.2 20 17 A I G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.3 -9,-0.2 0.863 105.6 43.2 -60.6 -32.6 -25.8 -8.1 8.1 21 18 A K G <4 S+ 0 0 94 -3,-1.3 2,-0.3 -4,-0.5 -1,-0.3 0.596 94.7 108.8 -84.6 -13.5 -24.0 -4.9 9.0 22 19 A E << - 0 0 35 -3,-0.9 2,-0.4 -4,-0.6 199,-0.0 -0.542 51.9-158.3 -86.8 128.6 -23.8 -5.8 12.8 23 20 A I - 0 0 15 -2,-0.3 203,-0.2 208,-0.1 2,-0.2 -0.836 11.2-163.7-103.9 132.4 -20.6 -6.8 14.5 24 21 A R - 0 0 12 -2,-0.4 201,-2.0 198,-0.4 2,-0.4 -0.620 13.2-134.1-106.3 170.5 -20.7 -8.7 17.7 25 22 A D B -I 224 0B 11 199,-0.2 199,-0.2 -2,-0.2 72,-0.2 -0.952 6.9-165.1-130.0 117.2 -18.1 -9.4 20.4 26 23 A Q - 0 0 0 197,-2.7 5,-0.1 -2,-0.4 198,-0.1 0.664 32.4-158.1 -68.5 -15.0 -17.6 -12.9 21.8 27 24 A G - 0 0 0 196,-0.4 2,-1.2 1,-0.2 -1,-0.2 -0.360 56.7 -26.9 66.2-150.9 -15.7 -11.4 24.7 28 25 A S S S+ 0 0 16 81,-0.4 2,-0.3 -3,-0.1 95,-0.2 -0.630 112.5 102.4-100.2 67.5 -13.3 -13.7 26.6 29 26 A b S S- 0 0 3 -2,-1.2 2,-2.0 258,-0.1 3,-0.2 -0.945 78.2-126.2-141.5 137.8 -15.3 -16.8 25.7 30 27 A G B S+j 75 0C 1 44,-2.8 46,-0.6 -2,-0.3 3,-0.3 -0.346 72.4 121.9 -77.9 57.5 -14.2 -19.3 23.0 31 28 A S >> + 0 0 0 -2,-2.0 4,-2.1 1,-0.2 3,-0.9 0.133 20.5 113.5-111.4 17.6 -17.7 -19.0 21.4 32 29 A A H 3> S+ 0 0 3 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.840 74.2 65.0 -56.5 -32.3 -16.8 -17.8 17.9 33 30 A W H 3> S+ 0 0 3 290,-0.4 4,-0.9 -3,-0.3 -1,-0.3 0.889 107.8 40.7 -55.4 -38.6 -18.2 -21.1 16.6 34 31 A A H <> S+ 0 0 0 -3,-0.9 4,-2.5 2,-0.2 5,-0.3 0.877 113.8 52.7 -77.7 -41.0 -21.6 -20.0 17.9 35 32 A F H X S+ 0 0 6 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.928 105.2 52.8 -63.6 -46.0 -21.3 -16.4 16.8 36 33 A G H X S+ 0 0 1 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.887 114.2 46.5 -54.8 -41.9 -20.5 -17.2 13.1 37 34 A A H X S+ 0 0 0 -4,-0.9 4,-2.9 -5,-0.3 -2,-0.2 0.980 114.6 41.2 -65.7 -61.5 -23.6 -19.4 13.2 38 35 A V H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 19,-0.5 0.831 113.6 55.7 -63.3 -31.1 -26.2 -17.1 14.8 39 36 A E H X S+ 0 0 2 -4,-2.9 4,-1.9 -5,-0.3 -1,-0.2 0.956 113.0 39.1 -61.8 -50.6 -24.8 -14.1 12.8 40 37 A A H X S+ 0 0 0 -4,-1.7 4,-2.8 -5,-0.3 -2,-0.2 0.898 115.5 54.0 -71.5 -33.6 -25.3 -15.8 9.4 41 38 A I H X S+ 0 0 0 -4,-2.9 4,-2.2 2,-0.2 -1,-0.2 0.923 107.2 50.4 -64.3 -46.4 -28.6 -17.3 10.6 42 39 A S H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 13,-0.4 0.926 112.6 48.0 -51.6 -47.9 -29.9 -13.8 11.6 43 40 A D H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.932 111.0 49.9 -60.1 -50.2 -28.9 -12.6 8.1 44 41 A R H X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.840 106.1 55.1 -65.7 -32.5 -30.6 -15.5 6.3 45 42 A I H X S+ 0 0 2 -4,-2.2 4,-1.3 2,-0.2 8,-0.3 0.943 111.8 44.4 -64.6 -40.9 -33.9 -15.2 8.2 46 43 A a H <>S+ 0 0 0 -4,-1.7 5,-3.1 2,-0.2 6,-0.3 0.929 116.0 46.9 -66.7 -42.6 -34.1 -11.5 7.1 47 44 A I H ><5S+ 0 0 17 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.953 109.7 53.9 -63.6 -47.5 -33.1 -12.4 3.5 48 45 A H H 3<5S+ 0 0 74 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.784 114.8 40.9 -56.2 -32.6 -35.6 -15.3 3.4 49 46 A T T ><5S- 0 0 2 -4,-1.3 3,-1.9 -3,-0.3 -1,-0.3 0.151 111.6-114.0-107.7 16.1 -38.5 -13.0 4.4 50 47 A N T < 5S- 0 0 124 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.891 77.7 -53.9 48.3 46.4 -37.5 -10.0 2.3 51 48 A A T 3 - 0 0 0 34,-3.3 4,-1.5 -2,-0.3 5,-0.2 -0.406 29.5-174.6 -72.5 113.9 -29.2 -15.5 20.4 59 56 A A H > S+ 0 0 6 -2,-0.5 4,-3.2 35,-0.4 5,-0.2 0.890 91.7 59.5 -60.9 -38.0 -25.5 -16.5 20.7 60 57 A E H > S+ 0 0 12 44,-0.5 4,-2.0 1,-0.2 5,-0.2 0.891 102.4 50.6 -59.5 -44.4 -26.3 -17.1 24.3 61 58 A D H > S+ 0 0 0 43,-0.4 4,-2.5 1,-0.2 5,-0.3 0.941 115.8 41.0 -59.3 -50.0 -29.0 -19.7 23.5 62 59 A L H X S+ 0 0 0 -4,-1.5 4,-1.6 1,-0.2 5,-0.3 0.927 114.6 51.7 -65.0 -45.5 -26.8 -21.7 21.2 63 60 A L H < S+ 0 0 7 -4,-3.2 4,-0.2 1,-0.2 -1,-0.2 0.835 121.7 31.0 -60.3 -36.9 -23.7 -21.4 23.5 64 61 A T H < S+ 0 0 16 -4,-2.0 67,-0.3 -5,-0.2 -1,-0.2 0.750 122.6 40.8 -98.3 -28.4 -25.5 -22.6 26.5 65 62 A c H < S+ 0 0 25 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.595 94.3 74.4-102.7 -13.5 -28.2 -25.0 25.3 66 63 A d >< + 0 0 10 -4,-1.6 3,-0.7 -5,-0.3 4,-0.1 0.887 68.8 170.0 -69.7 -37.3 -26.5 -27.1 22.6 67 64 A G G >> + 0 0 44 -5,-0.3 3,-1.6 -4,-0.2 4,-0.8 -0.284 57.1 1.5 62.4-141.9 -24.4 -29.2 24.9 68 65 A S G >4 S+ 0 0 120 1,-0.3 3,-0.9 2,-0.2 -1,-0.2 0.798 125.1 60.4 -52.1 -43.7 -22.4 -32.3 23.7 69 66 A M G <4 S+ 0 0 58 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.863 111.2 41.6 -55.2 -36.0 -23.3 -32.0 20.1 70 67 A d G <4 S- 0 0 1 -3,-1.6 8,-2.0 1,-0.2 2,-0.5 0.547 110.0-117.3 -95.5 -7.8 -21.7 -28.6 19.8 71 68 A G B << -L 77 0E 20 -3,-0.9 6,-0.2 -4,-0.8 -1,-0.2 -0.958 62.7 -25.7 116.2-123.1 -18.5 -29.1 21.9 72 69 A D > - 0 0 90 4,-3.0 3,-2.7 -2,-0.5 5,-0.2 -0.166 67.0-129.1-136.2 37.6 -17.7 -27.3 25.1 73 70 A G T > S+ 0 0 11 1,-0.3 3,-1.2 -6,-0.2 -1,-0.3 -0.309 93.8 7.6 62.6-121.0 -19.4 -23.9 25.3 74 71 A b T 3 S+ 0 0 6 1,-0.3 -44,-2.8 -2,-0.1 -1,-0.3 0.515 126.9 65.8 -73.4 -7.6 -16.9 -21.2 26.1 75 72 A N B < S-j 30 0C 75 -3,-2.7 -1,-0.3 1,-0.4 -2,-0.2 0.042 121.0 -74.8-106.1 27.7 -14.1 -23.7 25.7 76 73 A G < - 0 0 0 -3,-1.2 -4,-3.0 -46,-0.6 -1,-0.4 -0.111 51.8-166.4 106.5 162.4 -14.8 -24.1 22.0 77 74 A G B -LM 71 323E 0 246,-2.0 246,-1.8 -6,-0.2 -6,-0.2 -0.941 25.5 -85.3-168.6-171.5 -17.2 -25.8 19.7 78 75 A Y > - 0 0 81 -8,-2.0 4,-1.4 -2,-0.3 3,-0.2 -0.937 17.7-155.7-124.8 113.0 -18.2 -27.0 16.2 79 76 A P H >> S+ 0 0 18 0, 0.0 4,-1.7 0, 0.0 3,-0.7 0.926 93.8 51.9 -51.9 -53.1 -19.9 -24.8 13.5 80 77 A A H 3> S+ 0 0 42 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.888 110.5 50.9 -54.4 -38.7 -21.6 -27.6 11.5 81 78 A E H 3> S+ 0 0 73 -3,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.830 102.8 59.5 -71.8 -31.2 -23.2 -28.9 14.7 82 79 A A H S+ 0 0 4 -4,-2.3 4,-3.0 1,-0.2 5,-1.3 0.917 104.5 54.8 -56.5 -43.2 -29.0 -27.7 16.5 86 83 A W H <5S+ 0 0 0 -4,-1.8 64,-1.5 1,-0.2 -1,-0.2 0.846 108.9 49.0 -60.2 -35.0 -30.9 -24.8 14.9 87 84 A T H <5S+ 0 0 40 -4,-1.4 -1,-0.2 62,-0.3 -2,-0.2 0.809 121.9 33.9 -72.8 -28.4 -32.7 -27.3 12.7 88 85 A R H <5S+ 0 0 136 -4,-1.4 -2,-0.2 -3,-0.3 -3,-0.2 0.935 138.3 10.1 -95.6 -57.1 -33.6 -29.5 15.6 89 86 A K T <5S- 0 0 108 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.1 0.616 92.6-142.3-101.6 -16.1 -34.2 -27.3 18.6 90 87 A G < - 0 0 0 -5,-1.3 2,-0.4 -4,-0.1 59,-0.2 0.004 14.9-104.2 73.3 172.0 -34.3 -23.8 17.1 91 88 A L B -N 148 0F 0 57,-2.2 57,-2.1 -5,-0.2 -1,-0.1 -1.000 20.7-133.8-137.7 139.8 -32.8 -20.7 18.7 92 89 A V - 0 0 0 -2,-0.4 -34,-3.3 55,-0.2 -31,-0.2 -0.259 35.0 -91.2 -80.2 172.5 -34.4 -17.7 20.4 93 90 A S B +K 57 0D 3 -36,-0.3 11,-2.6 53,-0.3 -36,-0.3 -0.438 50.7 154.6 -75.1 160.5 -33.6 -14.0 19.8 94 91 A G - 0 0 6 -38,-2.7 -35,-0.4 9,-0.2 8,-0.3 -0.588 19.7-157.9 173.4 123.7 -31.0 -12.2 21.8 95 92 A G - 0 0 7 6,-3.0 11,-2.6 1,-0.2 -35,-0.2 0.201 39.6 -42.3 -88.4-148.7 -28.8 -9.1 21.2 96 93 A L S > S- 0 0 73 9,-0.2 3,-2.1 1,-0.2 5,-0.4 -0.187 80.0 -60.7 -82.7 167.9 -25.5 -7.6 22.4 97 94 A Y T 3 S- 0 0 44 1,-0.3 -1,-0.2 11,-0.2 10,-0.1 -0.266 121.5 -6.3 -51.7 124.8 -24.3 -7.4 26.0 98 95 A E T 3 S+ 0 0 125 8,-0.6 -1,-0.3 -3,-0.1 -2,-0.1 0.675 96.3 124.5 57.8 24.5 -26.7 -5.3 28.1 99 96 A S < - 0 0 44 -3,-2.1 -2,-0.1 7,-0.2 3,-0.1 0.732 64.1-141.9 -76.0 -25.6 -28.7 -4.4 25.1 100 97 A H + 0 0 126 -4,-0.3 2,-0.6 1,-0.2 -3,-0.1 0.783 53.6 143.8 53.0 31.6 -32.0 -5.7 26.5 101 98 A V - 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