==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-JAN-06 2FQ9 . COMPND 2 MOLECULE: CATHEPSIN S; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.R.SOMOZA . 435 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18057.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 273 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 18.9 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 . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 19.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.1 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 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 . 2 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 4 0 2 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 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 0 A I 0 0 215 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.5 21.4 14.9 66.1 2 1 A L - 0 0 41 1,-0.1 125,-0.1 2,-0.0 124,-0.0 -0.820 360.0 -98.2-112.3 150.7 21.4 12.0 68.6 3 2 A P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.305 28.0-127.1 -63.4 150.9 21.7 8.3 68.0 4 3 A D S S+ 0 0 127 1,-0.2 2,-0.3 170,-0.0 -2,-0.0 0.813 91.2 20.2 -68.3 -30.8 18.4 6.4 67.8 5 4 A S - 0 0 64 168,-0.1 2,-0.3 2,-0.0 168,-0.2 -0.990 63.6-175.3-141.5 148.8 19.6 3.8 70.4 6 5 A V E +A 172 0A 15 166,-2.6 166,-2.1 -2,-0.3 2,-0.3 -0.997 6.6 177.5-144.3 140.4 22.2 3.7 73.2 7 6 A D E > -A 171 0A 26 -2,-0.3 3,-1.7 164,-0.2 4,-0.4 -0.817 12.3-164.8-146.3 100.6 23.4 1.0 75.5 8 7 A W G > >S+ 0 0 17 162,-3.0 5,-1.8 -2,-0.3 3,-0.5 0.632 85.7 73.0 -62.5 -13.3 26.3 1.8 77.8 9 8 A R G > 5S+ 0 0 106 161,-0.3 3,-1.3 1,-0.2 -1,-0.3 0.845 91.8 57.6 -69.6 -29.7 26.7 -1.9 78.6 10 9 A E G < 5S+ 0 0 150 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.727 103.8 53.3 -69.1 -21.4 28.2 -2.2 75.1 11 10 A K G < 5S- 0 0 106 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.2 0.305 115.3-115.4 -97.8 8.4 30.8 0.4 76.0 12 11 A G T < 5S+ 0 0 29 -3,-1.3 -3,-0.2 1,-0.1 -2,-0.1 0.748 82.4 118.7 65.0 28.5 31.9 -1.5 79.1 13 12 A C < + 0 0 3 -5,-1.8 2,-0.4 157,-0.1 -4,-0.2 0.208 52.4 80.1-108.2 13.5 30.7 1.2 81.5 14 13 A V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.2 34,-0.1 -0.981 64.9-148.0-127.9 125.9 28.2 -0.8 83.5 15 14 A T - 0 0 11 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.180 40.9 -64.8 -81.3 176.7 28.9 -3.2 86.3 16 15 A E - 0 0 153 1,-0.1 -1,-0.2 -2,-0.0 2,-0.1 -0.229 63.2 -94.5 -59.2 147.9 27.2 -6.4 87.4 17 16 A V - 0 0 24 177,-0.2 2,-0.2 -3,-0.1 172,-0.2 -0.456 45.1-142.1 -66.6 137.1 23.6 -6.0 88.7 18 17 A K - 0 0 31 167,-0.4 170,-2.4 170,-0.1 2,-0.5 -0.602 4.2-135.3-102.1 163.6 23.5 -5.7 92.5 19 18 A Y B -I 187 0B 165 168,-0.2 168,-0.2 -2,-0.2 167,-0.0 -0.917 13.6-174.1-121.5 102.6 21.1 -7.0 95.0 20 19 A Q > - 0 0 16 166,-2.8 3,-1.4 -2,-0.5 167,-0.1 0.699 23.1-168.9 -71.0 -19.0 20.0 -4.6 97.7 21 20 A G T 3 - 0 0 26 165,-0.2 -1,-0.2 1,-0.2 4,-0.1 -0.362 60.9 -21.4 66.6-144.6 18.0 -7.1 99.7 22 21 A S T 3 S+ 0 0 125 73,-0.1 2,-0.5 2,-0.1 -1,-0.2 0.391 114.3 98.8 -81.9 3.0 15.8 -5.9 102.5 23 22 A a S < S- 0 0 2 -3,-1.4 2,-2.4 1,-0.1 45,-0.1 -0.813 76.0-133.0 -96.1 127.6 17.8 -2.6 102.8 24 23 A G B +j 68 0C 24 43,-2.2 45,-0.8 -2,-0.5 3,-0.3 -0.375 61.4 130.7 -77.6 64.6 16.3 0.4 101.0 25 24 A A >> + 0 0 0 -2,-2.4 4,-2.1 1,-0.2 3,-0.7 0.066 19.3 121.9-105.2 23.4 19.6 1.4 99.4 26 25 A C H 3> S+ 0 0 15 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.866 75.3 55.6 -52.4 -39.1 18.3 1.9 95.9 27 26 A W H 3> S+ 0 0 1 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.855 106.7 49.4 -62.4 -38.5 19.6 5.5 96.0 28 27 A A H <> S+ 0 0 0 -3,-0.7 4,-2.5 2,-0.2 5,-0.2 0.904 112.3 47.1 -69.3 -42.0 23.1 4.4 96.9 29 28 A F H X S+ 0 0 22 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.889 110.9 52.6 -67.3 -36.8 23.2 1.8 94.1 30 29 A S H X S+ 0 0 4 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.945 111.8 46.2 -61.9 -47.6 21.9 4.4 91.6 31 30 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.925 113.9 45.5 -63.0 -48.3 24.6 6.9 92.6 32 31 A V H X S+ 0 0 4 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.899 110.2 56.7 -65.2 -35.9 27.5 4.4 92.5 33 32 A G H X S+ 0 0 4 -4,-2.3 4,-1.2 -5,-0.2 -1,-0.2 0.919 108.0 46.6 -60.0 -43.9 26.2 3.1 89.2 34 33 A A H X S+ 0 0 0 -4,-2.0 4,-1.3 1,-0.2 3,-0.2 0.917 115.4 45.8 -64.8 -42.2 26.3 6.6 87.6 35 34 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.846 102.9 64.4 -71.0 -32.8 29.8 7.2 89.0 36 35 A E H X S+ 0 0 3 -4,-2.8 4,-1.9 1,-0.2 11,-0.3 0.880 102.7 49.6 -57.2 -39.0 31.1 3.8 87.9 37 36 A A H X S+ 0 0 0 -4,-1.2 4,-2.5 -3,-0.2 -1,-0.2 0.920 110.4 48.7 -66.7 -44.2 30.6 4.8 84.3 38 37 A Q H X S+ 0 0 24 -4,-1.3 4,-1.7 1,-0.2 -2,-0.2 0.878 109.7 53.0 -63.6 -37.0 32.4 8.1 84.7 39 38 A L H X>S+ 0 0 14 -4,-2.6 4,-3.0 2,-0.2 5,-0.5 0.907 109.6 48.8 -64.0 -41.8 35.3 6.3 86.4 40 39 A K H X5S+ 0 0 60 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.922 111.0 49.7 -63.6 -44.8 35.5 3.9 83.5 41 40 A L H <5S+ 0 0 95 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.809 118.3 40.2 -64.6 -29.7 35.5 6.8 81.0 42 41 A K H <5S+ 0 0 69 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.875 132.4 17.6 -88.3 -41.0 38.2 8.6 82.9 43 42 A T H <5S- 0 0 66 -4,-3.0 -3,-0.2 2,-0.2 -2,-0.2 0.622 92.9-121.4-108.6 -16.9 40.5 5.7 83.9 44 43 A G S < + 0 0 0 36,-2.6 4,-1.0 -2,-0.2 36,-0.2 -0.484 37.4 174.7 -72.0 100.0 30.8 0.9 97.6 51 50 A A H > S+ 0 0 0 -2,-1.0 4,-2.3 1,-0.2 3,-0.3 0.855 86.2 58.7 -67.4 -32.8 27.1 1.4 98.0 52 51 A Q H > S+ 0 0 0 39,-0.4 4,-3.0 1,-0.2 5,-0.3 0.893 96.8 60.6 -62.2 -39.8 27.6 0.5 101.6 53 52 A N H > S+ 0 0 0 38,-0.4 4,-1.9 1,-0.2 5,-0.4 0.881 108.8 44.1 -54.2 -40.5 30.0 3.4 102.0 54 53 A L H X S+ 0 0 0 -4,-1.0 4,-2.1 -3,-0.3 -2,-0.2 0.934 112.0 51.0 -72.1 -45.9 27.1 5.7 101.0 55 54 A V H < S+ 0 0 1 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.909 119.6 36.9 -56.6 -44.6 24.5 3.9 103.3 56 55 A D H < S+ 0 0 6 -4,-3.0 44,-0.5 -5,-0.1 -1,-0.2 0.774 131.1 24.6 -80.3 -30.4 26.9 4.2 106.3 57 56 A b H < S+ 0 0 13 -4,-1.9 2,-1.8 -5,-0.3 -3,-0.2 0.746 104.8 68.3-110.4 -32.1 28.5 7.6 105.7 58 57 A S S < S+ 0 0 0 -4,-2.1 8,-0.4 -5,-0.4 -1,-0.2 -0.627 83.0 125.5 -89.3 76.2 26.2 9.8 103.5 59 1057 A T > > - 0 0 37 -2,-1.8 3,-2.2 -3,-0.1 5,-2.0 0.334 66.8 -13.5-107.0-129.7 23.8 10.0 106.4 60 2057 A E G > 5S+ 0 0 128 1,-0.3 3,-2.1 3,-0.2 319,-0.3 0.840 126.8 58.2 -46.8 -46.0 22.0 12.7 108.5 61 3057 A K G 3 5S+ 0 0 51 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.705 112.3 43.8 -61.1 -18.2 24.2 15.6 107.2 62 58 A Y G < 5S- 0 0 33 -3,-2.2 9,-0.3 2,-0.2 -1,-0.3 0.213 116.8-111.0-111.0 13.7 23.1 14.6 103.7 63 59 A G T < 5S+ 0 0 8 -3,-2.1 2,-0.2 1,-0.2 -3,-0.2 0.671 75.6 132.3 67.0 17.0 19.4 14.1 104.5 64 60 A N < - 0 0 4 -5,-2.0 6,-0.2 6,-0.1 -1,-0.2 -0.664 47.4-159.0-101.9 158.6 19.7 10.4 104.0 65 61 A K > - 0 0 129 4,-3.4 3,-2.4 1,-0.3 5,-0.2 -0.140 28.9-135.6-127.5 37.7 18.4 7.6 106.1 66 62 A G T > S+ 0 0 1 -8,-0.4 3,-1.8 1,-0.3 -1,-0.3 -0.187 89.1 11.7 49.7-120.4 20.5 4.6 105.0 67 63 A a T 3 S+ 0 0 19 1,-0.3 -43,-2.2 -12,-0.1 -1,-0.3 0.475 128.4 61.7 -67.8 -0.5 18.4 1.5 104.6 68 64 A N B < S-j 24 0C 136 -3,-2.4 -1,-0.3 1,-0.4 -2,-0.2 0.198 118.8 -77.4-109.2 14.3 15.3 3.7 104.8 69 65 A G < - 0 0 24 -3,-1.8 -4,-3.4 -45,-0.8 -1,-0.4 -0.276 47.7-174.5 114.8 161.8 16.1 5.8 101.8 70 66 A G - 0 0 27 -6,-0.2 2,-0.4 -5,-0.2 -6,-0.1 -0.980 30.0 -87.0-176.2 178.0 18.2 8.7 100.5 71 67 A F > - 0 0 92 -9,-0.3 4,-1.2 -2,-0.3 5,-0.1 -0.856 16.0-148.0-106.9 139.9 18.9 11.1 97.6 72 68 A M H > S+ 0 0 22 -2,-0.4 4,-2.2 2,-0.2 5,-0.1 0.890 101.0 54.4 -70.6 -37.2 21.3 10.3 94.7 73 69 A T H > S+ 0 0 19 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.929 109.2 44.5 -62.9 -45.7 22.2 14.0 94.5 74 70 A T H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.783 109.7 58.4 -70.9 -23.6 23.2 14.3 98.2 75 74 A A H X S+ 0 0 0 -4,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.931 105.9 48.6 -68.1 -44.2 25.1 11.0 97.8 76 75 A F H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.928 110.1 51.6 -60.7 -43.0 27.2 12.6 95.0 77 76 A Q H X S+ 0 0 8 -4,-2.1 4,-3.2 1,-0.2 5,-0.3 0.877 105.6 55.4 -63.0 -36.2 27.8 15.6 97.2 78 77 A Y H X S+ 0 0 10 -4,-2.0 4,-3.1 1,-0.2 6,-0.2 0.932 107.1 49.9 -60.5 -44.3 29.0 13.4 100.0 79 78 A I H X>S+ 0 0 0 -4,-2.0 5,-1.9 2,-0.2 4,-0.7 0.894 113.2 47.1 -61.4 -38.5 31.6 11.8 97.7 80 79 A I H ><5S+ 0 0 34 -4,-2.0 3,-0.7 2,-0.2 -2,-0.2 0.960 115.9 42.8 -66.2 -52.9 32.7 15.3 96.7 81 80 A D H 3<5S+ 0 0 51 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.879 115.8 49.2 -59.8 -41.4 32.9 16.6 100.3 82 81 A N H 3<5S- 0 0 49 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 0.602 105.5-130.7 -75.2 -13.9 34.6 13.4 101.5 83 82 A K T <<5S+ 0 0 157 -3,-0.7 2,-0.2 -4,-0.7 -3,-0.2 0.809 74.2 13.0 64.7 32.6 37.1 13.6 98.6 84 83 A G < - 0 0 0 -5,-1.9 2,-0.3 -6,-0.2 26,-0.2 -0.804 59.4-130.3 152.9 165.4 36.4 10.0 97.7 85 84 A I E -L 109 0E 0 24,-1.6 23,-2.9 -2,-0.2 24,-1.4 -0.985 32.9-118.7-143.0 140.2 34.4 6.8 97.9 86 85 A D E -L 107 0E 0 -2,-0.3 -36,-2.6 21,-0.3 21,-0.2 -0.314 32.5 -97.3 -78.5 164.1 35.8 3.3 98.6 87 86 A S B > -K 49 0D 19 19,-1.6 4,-1.4 -38,-0.2 -38,-0.3 -0.409 27.3-121.2 -75.6 157.5 35.6 0.3 96.2 88 87 A D T 4 S+ 0 0 42 -40,-2.7 -39,-0.2 1,-0.2 -1,-0.1 0.879 113.7 58.5 -65.8 -36.1 32.8 -2.2 96.8 89 88 A A T 4 S+ 0 0 94 -41,-0.5 -1,-0.2 1,-0.2 -40,-0.1 0.869 111.5 39.2 -61.2 -37.9 35.5 -4.9 97.2 90 89 A S T 4 S+ 0 0 36 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.695 129.2 31.3 -85.5 -20.9 37.1 -3.0 100.1 91 90 A Y S < S- 0 0 11 -4,-1.4 -39,-0.4 15,-0.1 -38,-0.4 -0.658 90.0-161.0-139.2 73.9 33.8 -1.9 101.7 92 91 A P - 0 0 55 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.102 23.0-101.3 -59.9 154.0 31.3 -4.7 100.8 93 92 A Y + 0 0 45 1,-0.1 -5,-0.0 2,-0.1 -43,-0.0 -0.652 36.5 172.6 -82.0 126.3 27.5 -4.4 100.9 94 93 A K - 0 0 107 -2,-0.4 -1,-0.1 2,-0.3 3,-0.1 0.340 42.5-124.5-114.2 2.6 25.8 -5.9 104.0 95 94 A A S S+ 0 0 30 1,-0.2 2,-0.3 -74,-0.1 -73,-0.1 0.887 79.9 83.9 53.6 44.4 22.2 -4.7 103.4 96 95 A M S S- 0 0 106 -73,-0.1 2,-0.3 -71,-0.0 -2,-0.3 -0.969 87.5 -88.3-165.2 159.1 22.0 -3.0 106.8 97 96 A D + 0 0 91 -2,-0.3 2,-0.3 -3,-0.1 -41,-0.1 -0.602 49.7 174.7 -77.6 133.3 22.9 0.3 108.5 98 97 A Q - 0 0 53 -2,-0.3 2,-0.1 -46,-0.2 3,-0.1 -0.890 39.6 -87.5-134.2 164.2 26.5 0.4 109.9 99 98 A K - 0 0 81 -2,-0.3 -42,-0.1 1,-0.1 -43,-0.1 -0.476 63.8 -88.3 -69.0 144.1 28.8 2.9 111.5 100 99 A b + 0 0 70 -44,-0.5 -1,-0.1 1,-0.1 -47,-0.1 -0.349 49.1 174.8 -58.2 126.0 30.7 4.8 108.8 101 100 A Q + 0 0 115 -2,-0.1 -1,-0.1 -3,-0.1 -48,-0.1 0.026 18.5 151.6-122.7 25.8 33.9 2.9 108.0 102 101 A Y - 0 0 42 -49,-0.2 2,-0.3 -16,-0.0 3,-0.0 -0.276 18.7-177.8 -58.8 142.2 35.2 5.0 105.1 103 102 A D > - 0 0 60 1,-0.1 3,-2.1 0, 0.0 -2,-0.0 -0.966 28.4-142.3-144.9 126.0 39.0 4.9 104.7 104 103 A S G > S+ 0 0 63 -2,-0.3 3,-1.6 1,-0.3 -19,-0.1 0.722 98.2 72.4 -60.9 -20.8 40.9 6.9 102.1 105 104 A K G 3 S+ 0 0 142 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.662 100.6 46.3 -70.0 -11.2 43.3 4.0 101.7 106 105 A Y G < S+ 0 0 112 -3,-2.1 -19,-1.6 -16,-0.0 -1,-0.3 0.199 81.7 142.4-111.8 13.0 40.5 2.2 100.0 107 106 A R E < +L 86 0E 114 -3,-1.6 -21,-0.3 -21,-0.2 3,-0.1 -0.328 18.2 168.7 -59.4 130.3 39.5 5.1 97.7 108 107 A A E + 0 0 30 -23,-2.9 2,-0.3 1,-0.3 -22,-0.2 0.534 62.3 10.3-117.7 -15.9 38.4 3.9 94.2 109 108 A A E -L 85 0E 6 -24,-1.4 -24,-1.6 -30,-0.0 -1,-0.3 -0.991 54.0-153.7-160.2 161.8 36.9 7.1 92.9 110 109 A T - 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