==== 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 26-JAN-06 2FUD . 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) . 18018.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 2.1 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 . 34 7.8 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 . 88 20.2 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 0 2 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 . 3 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 . 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 0 214 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.4 57.9 64.1 47.3 2 1 A L - 0 0 50 1,-0.1 125,-0.1 2,-0.0 124,-0.0 -0.742 360.0-103.6-101.8 147.3 55.1 63.8 44.8 3 2 A P - 0 0 61 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.327 27.0-124.1 -64.5 151.9 51.4 64.2 45.5 4 3 A D S S+ 0 0 139 1,-0.2 2,-0.3 170,-0.0 -2,-0.0 0.777 91.5 16.0 -67.8 -28.1 49.4 60.9 45.7 5 4 A S - 0 0 77 168,-0.1 2,-0.3 2,-0.0 168,-0.2 -0.993 63.6-172.7-147.7 150.9 47.0 62.0 43.0 6 5 A V E -A 172 0A 17 166,-2.4 166,-2.1 -2,-0.3 2,-0.3 -0.992 6.9-179.6-144.2 145.2 46.8 64.8 40.4 7 6 A D E > -A 171 0A 27 -2,-0.3 3,-1.7 164,-0.2 4,-0.4 -0.794 10.5-165.4-148.8 99.0 44.0 66.0 38.1 8 7 A W G > >S+ 0 0 20 162,-3.1 5,-1.8 -2,-0.3 3,-0.6 0.639 84.1 74.4 -62.7 -13.7 44.9 68.9 35.7 9 8 A R G > 5S+ 0 0 106 161,-0.3 3,-1.1 1,-0.2 -1,-0.3 0.829 91.6 56.5 -67.3 -30.0 41.2 69.4 35.0 10 9 A E G < 5S+ 0 0 155 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.708 103.4 54.8 -71.7 -21.8 40.9 71.0 38.4 11 10 A K G < 5S- 0 0 101 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.2 0.298 115.0-116.4 -94.7 7.4 43.6 73.4 37.5 12 11 A G T < 5S+ 0 0 28 -3,-1.1 -3,-0.2 1,-0.1 -2,-0.1 0.740 82.2 118.6 65.1 27.5 41.8 74.6 34.4 13 12 A C < + 0 0 1 -5,-1.8 2,-0.5 157,-0.1 -4,-0.2 0.226 53.0 80.7-107.1 13.1 44.4 73.3 32.0 14 13 A V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.2 -2,-0.1 -0.973 64.4-150.6-127.1 123.1 42.3 70.8 30.1 15 14 A T - 0 0 9 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.159 41.8 -64.2 -80.2 178.5 39.9 71.7 27.3 16 15 A E - 0 0 143 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.233 62.6 -93.9 -61.5 151.2 36.7 69.9 26.3 17 16 A V - 0 0 16 177,-0.2 172,-0.2 -3,-0.1 2,-0.2 -0.483 45.4-144.2 -68.5 134.4 37.0 66.3 25.0 18 17 A K - 0 0 33 167,-0.4 170,-2.5 -2,-0.2 2,-0.5 -0.590 4.9-134.8-100.2 164.0 37.3 66.3 21.2 19 18 A Y B -I 187 0B 160 168,-0.2 168,-0.2 -2,-0.2 167,-0.0 -0.945 13.5-173.5-121.5 108.9 35.9 63.8 18.6 20 19 A Q > - 0 0 13 166,-2.5 3,-1.3 -2,-0.5 167,-0.1 0.691 22.3-167.9 -75.1 -19.2 38.3 62.8 15.9 21 20 A G T 3 - 0 0 25 1,-0.2 -1,-0.2 165,-0.2 4,-0.1 -0.389 61.3 -22.0 68.0-142.8 35.8 60.8 13.9 22 21 A S T 3 S+ 0 0 122 73,-0.1 2,-0.5 -2,-0.1 -1,-0.2 0.420 113.7 99.3 -83.4 0.8 37.1 58.6 11.1 23 22 A a S < S- 0 0 2 -3,-1.3 2,-2.7 1,-0.1 45,-0.1 -0.797 76.5-132.9 -92.7 124.5 40.3 60.6 10.8 24 23 A G B +j 68 0C 24 43,-2.2 45,-0.7 -2,-0.5 3,-0.3 -0.386 60.4 133.3 -74.7 68.0 43.3 59.0 12.6 25 24 A A >> + 0 0 0 -2,-2.7 4,-2.4 1,-0.2 3,-0.5 0.088 20.2 120.1-105.6 21.7 44.3 62.3 14.2 26 25 A C H 3> S+ 0 0 15 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.872 76.1 54.7 -52.9 -39.8 44.8 61.0 17.8 27 26 A W H 3> S+ 0 0 2 -3,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.884 108.2 48.5 -61.9 -40.1 48.5 62.1 17.5 28 27 A A H <> S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 5,-0.2 0.925 112.9 46.3 -67.6 -45.3 47.4 65.6 16.7 29 28 A F H X S+ 0 0 18 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.891 110.7 53.7 -65.4 -37.8 44.8 65.9 19.5 30 29 A S H X S+ 0 0 4 -4,-2.5 4,-1.8 -5,-0.3 -1,-0.2 0.943 111.5 46.6 -59.8 -46.9 47.4 64.4 21.9 31 30 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.922 113.2 45.2 -63.4 -49.3 49.8 67.1 20.9 32 31 A V H X S+ 0 0 4 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.883 110.3 57.3 -64.8 -34.7 47.5 70.1 21.1 33 32 A G H X S+ 0 0 5 -4,-2.3 4,-1.2 -5,-0.2 -1,-0.2 0.911 107.6 46.4 -60.7 -43.1 46.1 68.8 24.4 34 33 A A H X S+ 0 0 0 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.908 116.2 44.7 -65.7 -42.3 49.6 68.9 25.9 35 34 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.842 103.8 64.1 -71.6 -33.4 50.3 72.4 24.6 36 35 A E H X S+ 0 0 3 -4,-2.9 4,-1.8 1,-0.2 11,-0.3 0.878 103.6 49.0 -57.2 -38.1 46.9 73.7 25.6 37 36 A A H X S+ 0 0 0 -4,-1.2 4,-2.5 2,-0.2 -1,-0.2 0.910 110.8 48.8 -68.4 -43.1 47.9 73.1 29.2 38 37 A Q H X S+ 0 0 23 -4,-1.3 4,-1.9 1,-0.2 -2,-0.2 0.847 109.3 53.5 -65.6 -34.1 51.2 74.9 28.8 39 38 A L H X>S+ 0 0 12 -4,-2.5 4,-3.1 2,-0.2 5,-0.5 0.912 109.5 48.4 -66.5 -41.7 49.4 77.8 27.1 40 39 A K H X5S+ 0 0 60 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.944 111.3 49.5 -62.2 -48.4 47.1 78.1 30.1 41 40 A L H <5S+ 0 0 92 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.848 118.5 39.7 -60.2 -34.9 50.0 78.0 32.6 42 41 A K H <5S+ 0 0 68 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.872 133.0 17.5 -84.9 -39.3 51.9 80.7 30.7 43 42 A T H <5S- 0 0 72 -4,-3.1 -3,-0.2 2,-0.2 -2,-0.2 0.612 91.6-122.3-110.8 -16.6 49.1 83.1 29.7 44 43 A G S < + 0 0 0 36,-2.6 4,-1.0 -2,-0.2 36,-0.2 -0.503 37.4 174.1 -74.0 101.4 44.0 73.5 16.0 51 50 A A H > S+ 0 0 1 -2,-0.9 4,-2.4 1,-0.2 3,-0.3 0.846 85.6 59.5 -69.1 -32.5 44.5 69.7 15.6 52 51 A Q H > S+ 0 0 0 39,-0.4 4,-3.0 1,-0.2 5,-0.3 0.879 96.7 60.0 -61.3 -39.4 43.5 70.3 11.9 53 52 A N H > S+ 0 0 0 38,-0.4 4,-2.0 1,-0.2 5,-0.4 0.882 109.0 44.1 -55.9 -40.5 46.4 72.6 11.6 54 53 A L H X S+ 0 0 0 -4,-1.0 4,-1.9 -3,-0.3 -2,-0.2 0.933 111.8 51.2 -71.6 -46.6 48.7 69.7 12.5 55 54 A V H < S+ 0 0 1 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.904 119.5 37.6 -56.3 -42.9 46.9 67.2 10.3 56 55 A D H < S+ 0 0 6 -4,-3.0 44,-0.3 -5,-0.2 -1,-0.2 0.778 130.8 23.7 -81.2 -31.1 47.2 69.6 7.3 57 56 A b H < S+ 0 0 12 -4,-2.0 2,-2.0 -5,-0.3 -3,-0.2 0.771 105.4 68.4-109.8 -34.8 50.6 71.1 7.9 58 57 A S S < S+ 0 0 0 -4,-1.9 8,-0.4 -5,-0.4 -1,-0.2 -0.569 82.0 125.8 -86.8 73.8 52.8 68.8 10.0 59 1057 A T > > - 0 0 37 -2,-2.0 5,-2.2 -3,-0.2 3,-2.0 0.384 67.0 -14.1-103.5-129.2 52.9 66.3 7.1 60 2057 A E G > 5S+ 0 0 126 1,-0.3 3,-2.3 3,-0.2 319,-0.3 0.844 126.3 58.8 -46.9 -47.8 55.6 64.5 5.1 61 3057 A K G 3 5S+ 0 0 52 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.739 111.7 43.9 -58.4 -21.5 58.5 66.6 6.3 62 58 A Y G < 5S- 0 0 32 -3,-2.0 -1,-0.3 2,-0.2 9,-0.2 0.203 118.3-109.5-108.4 14.9 57.6 65.5 9.8 63 59 A G T < 5S+ 0 0 8 -3,-2.3 -3,-0.2 1,-0.2 2,-0.2 0.621 76.6 133.9 69.0 12.9 57.1 61.9 9.0 64 60 A N < - 0 0 3 -5,-2.2 6,-0.2 6,-0.1 -1,-0.2 -0.605 46.2-160.6 -97.1 157.7 53.3 62.3 9.5 65 61 A K > - 0 0 127 4,-3.5 3,-2.2 1,-0.3 5,-0.2 -0.088 29.5-133.8-127.1 33.9 50.5 61.0 7.4 66 62 A G T > S+ 0 0 1 -8,-0.4 3,-1.7 1,-0.3 -1,-0.3 -0.268 88.8 9.0 55.3-122.2 47.5 63.1 8.4 67 63 A a T 3 S+ 0 0 17 1,-0.3 -43,-2.2 -12,-0.1 -1,-0.3 0.494 129.1 62.5 -69.4 -2.3 44.4 61.0 9.0 68 64 A N B < S-j 24 0C 142 -3,-2.2 -1,-0.3 1,-0.4 -2,-0.2 0.203 119.2 -73.4-106.8 14.3 46.6 58.0 8.6 69 65 A G < - 0 0 25 -3,-1.7 -4,-3.5 -45,-0.7 -1,-0.4 -0.266 49.0-177.9 116.9 158.2 48.8 58.7 11.6 70 66 A G - 0 0 25 -6,-0.2 2,-0.4 -5,-0.2 -6,-0.1 -0.966 29.5 -91.3-173.2-178.6 51.5 60.8 13.0 71 67 A F > - 0 0 92 -2,-0.3 4,-1.1 -9,-0.2 5,-0.1 -0.902 13.6-146.1-114.7 144.2 53.8 61.6 16.0 72 68 A M H > S+ 0 0 19 -2,-0.4 4,-2.3 2,-0.2 5,-0.1 0.888 101.6 54.5 -72.5 -37.9 53.2 64.0 18.8 73 69 A T H > S+ 0 0 19 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.930 110.2 43.3 -61.7 -47.0 56.9 64.8 19.0 74 70 A T H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.781 110.5 58.2 -70.6 -24.1 57.3 65.8 15.3 75 74 A A H X S+ 0 0 0 -4,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.922 106.6 48.3 -67.8 -43.1 54.0 67.7 15.7 76 75 A F H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.939 109.4 51.9 -61.9 -46.0 55.7 69.7 18.5 77 76 A Q H X S+ 0 0 8 -4,-2.3 4,-3.3 1,-0.2 5,-0.2 0.860 106.4 55.0 -60.1 -34.9 58.7 70.3 16.3 78 77 A Y H X S+ 0 0 10 -4,-1.8 4,-3.7 2,-0.2 5,-0.3 0.942 106.7 49.6 -62.1 -47.5 56.5 71.6 13.5 79 78 A I H X>S+ 0 0 0 -4,-2.0 5,-2.1 2,-0.2 4,-0.8 0.903 113.8 47.8 -57.9 -40.3 54.9 74.1 15.8 80 79 A I H ><5S+ 0 0 33 -4,-2.1 3,-0.9 2,-0.2 -2,-0.2 0.973 116.2 41.2 -63.8 -55.8 58.4 75.2 16.8 81 80 A D H 3<5S+ 0 0 51 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.878 116.6 49.5 -59.4 -41.8 59.7 75.4 13.2 82 81 A N H 3<5S- 0 0 52 -4,-3.7 -1,-0.3 -5,-0.2 -2,-0.2 0.619 105.9-131.3 -74.0 -13.6 56.5 77.1 12.1 83 82 A K T <<5S+ 0 0 157 -3,-0.9 2,-0.2 -4,-0.8 -3,-0.2 0.817 73.7 13.1 64.1 32.8 56.7 79.6 14.9 84 83 A G < - 0 0 0 -5,-2.1 2,-0.3 -6,-0.2 26,-0.2 -0.799 59.4-130.5 152.8 165.5 53.1 78.9 15.9 85 84 A I E -L 109 0E 0 24,-1.7 23,-2.6 -2,-0.2 24,-1.3 -0.986 32.3-119.3-144.3 138.0 49.9 77.0 15.7 86 85 A D E -L 107 0E 0 -2,-0.3 -36,-2.6 21,-0.3 21,-0.2 -0.258 32.6 -96.7 -76.4 165.5 46.4 78.4 15.1 87 86 A S B > -K 49 0D 19 19,-1.5 4,-1.6 -38,-0.2 -38,-0.3 -0.448 27.2-121.0 -78.0 155.7 43.4 78.2 17.4 88 87 A D T 4 S+ 0 0 42 -40,-2.7 -39,-0.2 1,-0.2 -1,-0.1 0.879 113.9 59.7 -62.8 -36.4 40.9 75.5 16.9 89 88 A A T 4 S+ 0 0 89 -41,-0.5 -1,-0.2 1,-0.2 -40,-0.1 0.873 111.1 37.9 -60.1 -39.9 38.3 78.3 16.5 90 89 A S T 4 S+ 0 0 37 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.694 129.0 32.9 -85.4 -21.4 40.1 79.9 13.5 91 90 A Y S < S- 0 0 12 -4,-1.6 -39,-0.4 15,-0.1 -38,-0.4 -0.664 89.7-160.4-136.3 74.7 41.2 76.6 12.0 92 91 A P - 0 0 56 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.152 22.6-103.5 -61.2 150.2 38.3 74.1 12.8 93 92 A Y + 0 0 42 1,-0.1 -43,-0.0 -5,-0.1 -5,-0.0 -0.610 36.3 172.8 -78.1 127.1 38.6 70.3 12.7 94 93 A K - 0 0 113 -2,-0.4 -1,-0.1 2,-0.3 3,-0.1 0.351 43.1-123.8-115.1 1.3 37.1 68.7 9.7 95 94 A A S S+ 0 0 26 1,-0.2 2,-0.3 -74,-0.1 -73,-0.1 0.880 79.7 87.5 56.3 41.6 38.3 65.1 10.2 96 95 A M S S- 0 0 108 -73,-0.1 2,-0.4 -74,-0.0 -2,-0.3 -0.978 86.5 -91.2-159.5 160.7 39.9 64.9 6.8 97 96 A D + 0 0 93 -2,-0.3 2,-0.3 -3,-0.1 -41,-0.1 -0.653 50.7 173.5 -80.1 131.0 43.2 65.7 5.1 98 97 A Q - 0 0 49 -2,-0.4 2,-0.1 -46,-0.2 3,-0.1 -0.843 40.1 -84.5-131.7 168.0 43.3 69.3 3.7 99 98 A K - 0 0 76 -2,-0.3 2,-0.3 1,-0.1 -42,-0.1 -0.450 63.2 -89.7 -69.2 148.4 45.8 71.6 2.1 100 99 A b + 0 0 68 -44,-0.3 -1,-0.1 1,-0.1 -47,-0.1 -0.464 49.5 174.6 -63.6 124.9 47.8 73.4 4.8 101 100 A Q + 0 0 113 -2,-0.3 -1,-0.1 -3,-0.1 -48,-0.1 -0.053 17.8 152.3-123.3 30.8 46.0 76.6 5.6 102 101 A Y - 0 0 45 -49,-0.1 2,-0.3 -16,-0.0 -17,-0.0 -0.330 18.6-177.1 -62.7 142.9 48.1 77.9 8.5 103 102 A D > - 0 0 59 1,-0.1 3,-2.1 -2,-0.0 4,-0.1 -0.969 28.9-142.9-145.4 126.2 48.1 81.7 9.0 104 103 A S G > S+ 0 0 75 -2,-0.3 3,-1.1 1,-0.3 -19,-0.1 0.679 98.8 71.2 -61.4 -17.3 50.1 83.5 11.6 105 104 A K G 3 S+ 0 0 143 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.634 101.1 45.4 -75.2 -11.4 47.2 86.0 12.0 106 105 A Y G < S+ 0 0 112 -3,-2.1 -19,-1.5 -16,-0.0 -1,-0.2 0.218 83.0 141.1-111.5 9.9 45.3 83.2 13.7 107 106 A R E < +L 86 0E 128 -3,-1.1 -21,-0.3 -21,-0.2 3,-0.1 -0.320 19.2 168.1 -58.5 134.0 48.1 82.1 15.9 108 107 A A E + 0 0 31 -23,-2.6 2,-0.3 1,-0.3 -22,-0.2 0.478 62.2 11.6-122.7 -13.1 47.1 81.1 19.4 109 108 A A E -L 85 0E 6 -24,-1.3 -24,-1.7 -30,-0.0 -1,-0.3 -0.992 53.7-155.3-161.9 161.3 50.3 79.5 20.7 110 109 A T - 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