==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-FEB-06 2G6D . COMPND 2 MOLECULE: CATHEPSIN S; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.R.SOMOZA . 217 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9275.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 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 . 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 . 17 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 4 2 0 1 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 L 0 0 109 0, 0.0 125,-0.1 0, 0.0 124,-0.0 0.000 360.0 360.0 360.0 131.0 51.0 20.0 25.9 2 2 A P - 0 0 64 0, 0.0 127,-0.0 0, 0.0 3,-0.0 -0.320 360.0-120.2 -67.9 148.4 50.7 23.6 27.4 3 3 A D S S+ 0 0 138 1,-0.1 2,-0.3 -2,-0.0 0, 0.0 0.740 97.2 15.9 -60.6 -22.8 52.8 24.6 30.4 4 4 A S - 0 0 72 168,-0.1 2,-0.3 2,-0.0 168,-0.2 -0.990 63.3-170.3-150.9 156.6 49.6 25.2 32.2 5 5 A V E +A 171 0A 23 166,-2.6 166,-1.6 -2,-0.3 2,-0.2 -0.992 7.3 176.0-148.3 142.7 45.9 24.5 32.0 6 6 A D E >> -A 170 0A 48 -2,-0.3 3,-1.3 164,-0.2 4,-0.8 -0.754 12.2-165.5-150.3 95.2 42.8 25.8 33.9 7 7 A W T 34>S+ 0 0 22 162,-2.8 5,-2.1 1,-0.3 6,-0.2 0.625 86.8 70.4 -61.2 -10.9 39.5 24.5 32.7 8 8 A R T >45S+ 0 0 85 161,-0.4 3,-2.4 1,-0.2 -1,-0.3 0.926 93.8 56.4 -69.3 -41.2 37.7 27.2 34.7 9 9 A E T <45S+ 0 0 86 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.854 104.1 54.2 -55.9 -34.9 39.2 29.7 32.2 10 10 A K T 3<5S- 0 0 146 -4,-0.8 -1,-0.3 1,-0.0 -2,-0.2 0.288 117.6-113.7 -83.7 10.7 37.4 27.7 29.5 11 11 A G T < 5S+ 0 0 32 -3,-2.4 -3,-0.2 1,-0.1 -2,-0.1 0.877 81.9 123.5 59.4 39.5 34.1 27.9 31.2 12 12 A C < + 0 0 2 -5,-2.1 2,-0.4 157,-0.1 -4,-0.2 0.214 50.2 76.0-114.0 12.8 34.0 24.2 31.9 13 13 A V - 0 0 21 -5,-0.3 3,-0.1 -6,-0.2 -1,-0.1 -0.963 65.3-146.8-132.8 120.1 33.6 24.2 35.7 14 14 A T - 0 0 6 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.055 46.0 -65.8 -69.6 179.9 30.4 24.9 37.6 15 15 A E - 0 0 114 1,-0.1 -1,-0.2 173,-0.0 2,-0.1 -0.303 60.4 -91.6 -68.5 151.3 30.5 26.6 41.0 16 16 A V - 0 0 32 177,-0.2 2,-0.2 -3,-0.1 172,-0.2 -0.398 47.2-147.2 -61.8 136.3 32.0 24.8 44.1 17 17 A K - 0 0 37 167,-0.4 170,-2.0 170,-0.1 2,-0.5 -0.651 6.8-131.9-106.6 165.6 29.4 22.8 45.9 18 18 A Y B -I 186 0B 162 168,-0.2 168,-0.2 -2,-0.2 167,-0.0 -0.942 10.6-167.7-120.4 110.0 29.0 22.0 49.6 19 19 A Q > - 0 0 22 166,-2.1 3,-1.4 -2,-0.5 5,-0.2 0.644 24.6-173.0 -71.2 -15.6 28.4 18.3 50.5 20 20 A G T 3 - 0 0 30 1,-0.2 -1,-0.2 165,-0.2 74,-0.1 -0.286 60.8 -15.4 62.1-138.1 27.4 19.1 54.1 21 21 A S T 3 S+ 0 0 134 73,-0.1 2,-0.5 2,-0.1 -1,-0.2 0.569 118.3 88.8 -78.2 -10.2 26.8 16.2 56.4 22 22 A a S < S- 0 0 2 -3,-1.4 2,-1.3 1,-0.1 45,-0.1 -0.794 72.5-145.2 -93.1 124.4 26.5 13.7 53.6 23 23 A G + 0 0 29 43,-1.3 2,-0.5 -2,-0.5 3,-0.4 -0.241 52.3 134.9 -84.5 50.8 29.9 12.2 52.5 24 24 A A > + 0 0 0 -2,-1.3 4,-1.7 -5,-0.2 3,-0.4 -0.241 14.0 133.7 -92.3 45.6 29.0 12.1 48.8 25 25 A C H > S+ 0 0 18 -2,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.847 71.8 58.1 -61.8 -33.8 32.3 13.5 47.6 26 26 A W H > S+ 0 0 3 -3,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.866 103.6 52.4 -62.6 -37.6 32.4 10.7 45.1 27 27 A A H > S+ 0 0 0 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.909 111.7 44.8 -65.1 -44.5 29.1 11.9 43.7 28 28 A F H X S+ 0 0 21 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.894 111.2 52.9 -68.7 -39.8 30.4 15.5 43.3 29 29 A S H X S+ 0 0 5 -4,-2.6 4,-1.5 136,-0.2 -1,-0.2 0.900 111.1 48.2 -62.2 -40.2 33.6 14.3 41.7 30 30 A A H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 3,-0.2 0.955 112.4 45.7 -66.0 -52.6 31.7 12.3 39.1 31 31 A V H X S+ 0 0 4 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.882 107.2 60.1 -60.7 -37.3 29.3 15.0 38.1 32 32 A G H X S+ 0 0 4 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.929 105.2 48.1 -55.6 -46.2 32.1 17.5 37.9 33 33 A A H X S+ 0 0 0 -4,-1.5 4,-1.1 -3,-0.2 -1,-0.2 0.880 114.1 45.9 -62.4 -40.8 33.8 15.5 35.2 34 34 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 3,-0.3 0.902 105.4 60.2 -70.2 -41.2 30.6 15.0 33.2 35 35 A E H X S+ 0 0 4 -4,-3.1 4,-2.2 1,-0.3 11,-0.2 0.908 104.0 51.2 -52.9 -43.8 29.7 18.7 33.5 36 36 A A H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 -1,-0.3 0.863 111.8 47.0 -62.6 -36.5 32.9 19.6 31.7 37 37 A Q H X S+ 0 0 26 -4,-1.1 4,-0.6 -3,-0.3 -1,-0.2 0.822 108.8 54.4 -75.3 -30.5 32.1 17.1 28.9 38 38 A L H X S+ 0 0 14 -4,-2.5 4,-0.6 2,-0.2 6,-0.5 0.898 112.3 44.5 -68.2 -38.8 28.6 18.4 28.6 39 39 A K H >X S+ 0 0 51 -4,-2.2 4,-2.2 -5,-0.2 3,-1.0 0.921 109.0 55.9 -69.3 -45.7 29.9 21.9 28.1 40 40 A L H 3< S+ 0 0 83 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.611 117.2 36.8 -63.1 -13.6 32.6 20.8 25.7 41 41 A K H 3< S+ 0 0 70 -4,-0.6 -1,-0.2 -3,-0.4 -2,-0.2 0.394 130.6 22.7-121.6 2.0 29.9 19.2 23.5 42 42 A T H << S- 0 0 80 -3,-1.0 -2,-0.2 -4,-0.6 -3,-0.2 0.326 88.5-123.5-148.3 3.9 26.9 21.6 23.7 43 43 A G S < S+ 0 0 55 -4,-2.2 2,-0.5 1,-0.2 -4,-0.2 0.521 80.4 115.3 61.4 0.9 28.3 25.0 24.7 44 44 A K - 0 0 46 -6,-0.5 2,-0.6 -5,-0.1 -1,-0.2 -0.905 53.0-159.3-107.4 126.6 25.9 24.7 27.6 45 45 A L + 0 0 64 -2,-0.5 2,-0.4 -3,-0.1 -9,-0.1 -0.915 21.7 161.9-107.4 117.3 27.2 24.5 31.2 46 46 A V - 0 0 53 -2,-0.6 2,-0.4 -11,-0.2 -32,-0.1 -0.997 41.5-114.8-137.3 140.3 24.8 23.0 33.8 47 47 A S - 0 0 21 -2,-0.4 40,-3.2 -34,-0.1 41,-0.4 -0.580 36.0-139.1 -72.6 126.9 25.4 21.6 37.2 48 48 A L B -J 86 0C 4 -2,-0.4 2,-0.5 38,-0.3 38,-0.3 -0.594 27.7 -90.9 -88.2 150.2 24.5 17.9 37.2 49 49 A S > + 0 0 0 36,-2.6 4,-0.7 -2,-0.2 36,-0.1 -0.440 36.3 177.9 -66.3 113.4 22.5 16.2 40.0 50 50 A A H >> S+ 0 0 1 -2,-0.5 4,-2.0 2,-0.2 3,-0.7 0.858 85.8 60.5 -78.6 -36.6 24.8 14.7 42.7 51 51 A Q H 3> S+ 0 0 0 39,-0.4 4,-2.3 1,-0.3 5,-0.3 0.853 96.0 62.7 -56.2 -36.5 21.7 13.7 44.6 52 52 A N H 3> S+ 0 0 0 38,-0.4 4,-1.7 1,-0.2 5,-0.4 0.877 106.3 43.5 -58.1 -40.7 20.7 11.5 41.5 53 53 A L H > - 0 0 62 -2,-1.5 3,-2.5 -3,-0.1 5,-1.7 0.286 65.3 -17.1-104.8-134.1 23.5 2.3 45.0 59 57BA E G > 5S+ 0 0 85 1,-0.3 3,-2.4 2,-0.2 -2,-0.1 0.831 123.9 61.5 -44.5 -49.8 24.2 -1.4 45.9 60 57CA K G 3 5S+ 0 0 94 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.688 114.0 40.4 -55.5 -14.3 24.2 -2.8 42.3 61 58 A Y G < 5S- 0 0 44 -3,-2.5 -1,-0.3 2,-0.2 -2,-0.2 0.300 116.2-110.9-116.3 4.8 27.2 -0.3 41.9 62 59 A G T < 5S+ 0 0 46 -3,-2.4 2,-0.3 1,-0.3 -3,-0.2 0.628 74.3 133.7 75.1 13.0 29.0 -0.8 45.2 63 60 A N < - 0 0 5 -5,-1.7 -1,-0.3 6,-0.1 6,-0.2 -0.707 43.9-161.9 -98.9 150.2 28.0 2.6 46.3 64 61 A K > - 0 0 156 4,-3.3 3,-2.7 1,-0.4 5,-0.1 -0.207 30.7-130.3-123.0 42.0 26.7 3.5 49.8 65 62 A G G > S+ 0 0 2 -8,-0.4 3,-1.5 1,-0.3 -1,-0.4 -0.195 89.0 4.5 50.4-125.3 25.1 7.0 49.2 66 63 A a G 3 S+ 0 0 19 1,-0.3 -43,-1.3 -12,-0.1 -1,-0.3 0.571 128.1 67.2 -66.8 -7.1 26.3 9.4 51.9 67 64 A N G < S- 0 0 137 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.212 117.1 -69.1-100.2 15.2 28.6 6.7 53.3 68 65 A G < + 0 0 27 -3,-1.5 -4,-3.3 -45,-0.2 -1,-0.3 -0.126 52.8 177.9 115.6 150.0 30.9 6.5 50.3 69 66 A G - 0 0 23 -6,-0.2 2,-0.4 -5,-0.1 -6,-0.1 -0.894 28.7 -91.6-163.3-168.6 31.2 5.4 46.7 70 67 A F > - 0 0 118 -2,-0.3 4,-1.2 -9,-0.2 5,-0.1 -0.979 13.8-146.3-126.1 137.5 33.2 5.2 43.5 71 68 A M H > S+ 0 0 22 -2,-0.4 4,-1.9 2,-0.2 5,-0.1 0.922 101.5 53.2 -66.2 -41.9 33.4 7.7 40.6 72 69 A T H > S+ 0 0 34 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.916 108.8 46.6 -60.3 -46.8 33.8 4.9 38.1 73 70 A T H > S+ 0 0 32 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.781 108.2 59.1 -67.7 -23.8 30.7 3.0 39.1 74 71 A A H X S+ 0 0 0 -4,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.905 106.4 47.1 -68.8 -40.5 28.9 6.3 39.1 75 72 A F H X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.910 109.1 53.4 -65.9 -42.7 29.8 6.6 35.4 76 73 A Q H X S+ 0 0 64 -4,-2.1 4,-3.2 1,-0.2 -1,-0.2 0.860 106.6 53.8 -61.0 -35.8 28.6 3.1 34.7 77 74 A Y H X S+ 0 0 11 -4,-1.7 4,-3.5 2,-0.2 5,-0.2 0.904 106.0 51.3 -64.5 -41.9 25.3 3.9 36.3 78 75 A I H <>S+ 0 0 0 -4,-1.6 5,-1.9 2,-0.2 32,-0.5 0.828 113.6 46.4 -64.6 -30.2 24.8 6.9 34.1 79 76 A I H ><5S+ 0 0 42 -4,-1.6 3,-0.5 3,-0.2 -2,-0.2 0.952 115.4 43.6 -75.9 -52.3 25.5 4.6 31.1 80 77 A D H 3<5S+ 0 0 89 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.928 119.7 43.5 -57.7 -45.6 23.2 1.8 32.3 81 78 A N T 3<5S- 0 0 51 -4,-3.5 -1,-0.3 -5,-0.2 -2,-0.2 0.623 102.6-139.3 -74.2 -14.4 20.5 4.4 33.2 82 78AA K T < 5S+ 0 0 54 -3,-0.5 2,-0.2 -4,-0.4 -3,-0.2 0.907 70.9 26.3 54.9 45.5 21.2 6.2 29.9 83 79 A G < - 0 0 0 -5,-1.9 2,-0.3 -6,-0.2 26,-0.2 -0.708 58.9-145.4 149.3 158.5 21.0 9.6 31.6 84 80 A I E -K 108 0D 0 24,-1.6 23,-2.7 -2,-0.2 24,-1.4 -0.983 27.9-116.6-149.1 144.5 21.2 11.8 34.7 85 81 A D E -K 106 0D 2 -2,-0.3 -36,-2.6 21,-0.3 21,-0.2 -0.250 29.6-104.6 -80.1 171.4 19.2 14.8 35.8 86 82 A S B > -J 48 0C 24 19,-1.0 4,-1.5 -38,-0.3 -38,-0.3 -0.476 30.2-112.3 -88.0 164.5 20.4 18.4 36.4 87 83 A D T 4 S+ 0 0 47 -40,-3.2 3,-0.1 1,-0.2 -39,-0.1 0.908 115.3 59.7 -64.7 -40.1 20.9 19.8 39.8 88 84 A A T 4 S+ 0 0 93 -41,-0.4 -1,-0.2 1,-0.2 -40,-0.1 0.869 112.0 37.4 -54.9 -43.3 18.0 22.2 39.4 89 85 A S T 4 S+ 0 0 44 1,-0.2 -1,-0.2 16,-0.2 -2,-0.2 0.697 130.5 30.4 -84.6 -20.8 15.5 19.3 38.8 90 86 A Y S < S- 0 0 7 -4,-1.5 -39,-0.4 -3,-0.1 -38,-0.4 -0.565 89.3-161.8-138.8 69.4 17.0 16.9 41.3 91 87 A P - 0 0 78 0, 0.0 2,-0.7 0, 0.0 -3,-0.1 -0.033 25.1-101.7 -56.4 152.2 18.5 19.2 44.1 92 88 A Y + 0 0 47 1,-0.2 -5,-0.0 2,-0.1 -43,-0.0 -0.667 39.3 170.0 -80.8 111.8 21.1 18.1 46.7 93 89 A K - 0 0 42 -2,-0.7 -1,-0.2 2,-0.2 3,-0.1 0.406 44.4-125.8-100.9 -0.6 19.4 17.4 50.0 94 90 A A S S+ 0 0 30 1,-0.2 2,-0.3 -74,-0.1 -73,-0.1 0.939 76.9 81.2 54.4 55.7 22.5 15.9 51.6 95 91 A M S S- 0 0 108 -73,-0.1 2,-0.3 -74,-0.0 -2,-0.2 -0.910 87.8 -86.7-176.6 153.7 20.9 12.6 52.7 96 92 A D + 0 0 85 -2,-0.3 2,-0.3 -3,-0.1 -41,-0.1 -0.567 51.6 169.4 -75.0 133.5 19.9 9.3 51.2 97 93 A Q - 0 0 71 -2,-0.3 2,-0.2 -46,-0.2 3,-0.1 -0.826 44.2 -77.4-133.8 172.6 16.5 9.2 49.6 98 94 A K - 0 0 81 -2,-0.3 -42,-0.1 1,-0.1 -43,-0.1 -0.538 65.7 -91.6 -72.1 136.9 14.5 6.9 47.4 99 95 A b + 0 0 69 -44,-0.6 -1,-0.1 -2,-0.2 -47,-0.1 -0.279 46.6 178.3 -52.6 126.3 15.7 7.2 43.8 100 96 A Q + 0 0 100 -3,-0.1 -1,-0.1 -48,-0.0 -48,-0.1 -0.060 15.1 160.2-122.7 31.2 13.6 9.9 42.0 101 97 A Y - 0 0 49 -49,-0.1 2,-0.3 1,-0.1 3,-0.1 -0.213 16.6-172.1 -54.8 144.4 15.3 9.9 38.6 102 98 A D > - 0 0 70 1,-0.1 3,-2.3 3,-0.0 -18,-0.1 -0.876 19.8-159.4-144.9 105.7 13.1 11.4 35.9 103 99 A S G > S+ 0 0 68 -2,-0.3 3,-1.9 1,-0.3 -19,-0.1 0.746 89.2 76.2 -57.3 -22.2 14.2 11.2 32.2 104 100 A K G 3 S+ 0 0 77 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.822 103.2 38.5 -58.4 -28.9 11.9 14.1 31.6 105 101 A Y G < S+ 0 0 139 -3,-2.3 -19,-1.0 -16,-0.0 -1,-0.3 0.046 83.7 150.2-111.2 25.6 14.5 16.3 33.2 106 102 A R E < +K 85 0D 124 -3,-1.9 -21,-0.3 -21,-0.2 3,-0.1 -0.302 18.0 176.1 -59.0 138.1 17.6 14.6 31.8 107 103 A A E + 0 0 32 -23,-2.7 2,-0.3 1,-0.3 -22,-0.2 0.635 60.8 7.2-117.2 -26.4 20.6 16.9 31.3 108 105 A A E -K 84 0D 6 -24,-1.4 -24,-1.6 -30,-0.0 -1,-0.3 -0.965 54.4-154.6-152.7 167.0 23.4 14.6 30.2 109 106 A T - 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