==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-AUG-01 1GLO . COMPND 2 MOLECULE: CATHEPSIN S; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.P.TURKENBURG,M.B.A.C.LAMERS,A.M.BRZOZOWSKI,L.M.WRIGHT, . 217 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.3 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 . 44 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 1 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 165 0, 0.0 125,-0.1 0, 0.0 124,-0.0 0.000 360.0 360.0 360.0 -74.0 11.2 17.1 8.5 2 2 A P - 0 0 48 0, 0.0 3,-0.1 0, 0.0 127,-0.1 -0.292 360.0-132.5 -61.6 149.9 8.1 17.2 6.2 3 3 A D S S+ 0 0 130 1,-0.2 2,-0.3 170,-0.0 0, 0.0 0.757 88.5 16.8 -76.9 -25.2 8.1 20.1 3.6 4 4 A S - 0 0 73 168,-0.1 2,-0.3 2,-0.0 168,-0.2 -0.983 65.3-174.6-143.7 140.9 4.4 21.0 4.4 5 5 A V E +A 171 0A 28 166,-2.3 166,-2.1 -2,-0.3 2,-0.4 -0.993 7.3 179.8-136.2 143.1 2.1 20.2 7.2 6 6 A D E > -A 170 0A 26 -2,-0.3 3,-1.3 164,-0.2 4,-0.3 -0.912 11.7-164.2-139.8 108.9 -1.5 21.0 7.7 7 7 A W G > >S+ 0 0 11 162,-2.4 5,-1.8 -2,-0.4 3,-0.8 0.647 86.5 73.7 -71.1 -13.6 -3.0 19.8 11.0 8 8 A R G > 5S+ 0 0 100 1,-0.2 3,-1.8 3,-0.2 -1,-0.3 0.882 88.4 62.2 -63.9 -33.5 -6.4 20.3 9.6 9 9 A E G < 5S+ 0 0 163 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.751 101.5 51.7 -65.5 -18.8 -5.7 17.1 7.5 10 10 A K G < 5S- 0 0 118 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.233 116.2-112.5-100.1 12.2 -5.4 15.1 10.7 11 11 A G T < 5S+ 0 0 30 -3,-1.8 -3,-0.2 1,-0.1 -2,-0.1 0.812 82.8 122.9 61.4 34.0 -8.7 16.3 12.1 12 12 A C < + 0 0 1 -5,-1.8 2,-0.5 157,-0.1 27,-0.2 0.353 50.1 75.6-108.8 5.9 -6.9 18.2 14.9 13 13 A V - 0 0 19 -6,-0.3 3,-0.1 -5,-0.2 -1,-0.1 -0.966 66.2-148.7-126.2 118.1 -8.3 21.7 14.3 14 14 A T - 0 0 10 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.222 43.2 -67.4 -73.5 172.9 -11.8 22.9 15.3 15 15 A E - 0 0 159 1,-0.1 -1,-0.2 -2,-0.0 2,-0.2 -0.138 59.9 -89.8 -58.1 158.5 -13.7 25.5 13.4 16 16 A V - 0 0 28 177,-0.2 2,-0.2 -3,-0.1 172,-0.2 -0.457 44.3-147.3 -72.5 137.4 -12.6 29.1 13.3 17 17 A K - 0 0 40 167,-0.5 170,-2.6 -2,-0.2 2,-0.6 -0.631 7.3-130.2-107.9 164.2 -14.0 31.2 16.1 18 18 A Y B -I 186 0B 163 168,-0.3 168,-0.2 -2,-0.2 167,-0.0 -0.935 14.7-172.3-120.3 106.7 -15.0 34.8 16.1 19 19 A Q > - 0 0 13 166,-3.1 3,-0.9 -2,-0.6 167,-0.1 0.766 23.0-166.7 -70.8 -23.3 -13.7 36.8 19.1 20 20 A G T 3 - 0 0 26 165,-0.3 -1,-0.2 1,-0.2 4,-0.1 -0.377 59.4 -28.3 68.1-151.8 -15.7 39.9 18.3 21 21 A S T 3 S+ 0 0 133 73,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.659 112.7 102.1 -75.6 -13.1 -14.7 43.2 20.0 22 22 A a S < S- 0 0 4 -3,-0.9 2,-1.8 1,-0.1 45,-0.1 -0.566 73.7-136.1 -73.4 126.0 -13.4 41.2 23.1 23 23 A G B +j 67 0C 28 43,-1.8 45,-0.7 -2,-0.4 3,-0.3 -0.400 63.0 125.1 -83.5 62.7 -9.5 41.1 23.1 24 24 A A >> + 0 0 0 -2,-1.8 4,-1.9 1,-0.2 3,-1.3 0.044 18.2 124.0-107.8 17.5 -9.3 37.4 24.0 25 25 A S H 3> S+ 0 0 11 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.867 71.8 63.8 -51.7 -32.5 -7.2 36.1 21.2 26 26 A W H 3> S+ 0 0 5 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.913 104.6 46.0 -56.1 -42.4 -4.8 34.8 23.9 27 27 A A H <> S+ 0 0 0 -3,-1.3 4,-2.8 2,-0.2 5,-0.2 0.909 112.4 49.0 -67.7 -46.1 -7.7 32.5 25.0 28 28 A F H X S+ 0 0 19 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.921 112.2 49.8 -56.8 -44.4 -8.6 31.3 21.5 29 29 A S H X S+ 0 0 2 -4,-3.0 4,-2.0 -5,-0.2 -2,-0.2 0.941 111.7 48.1 -59.2 -50.8 -4.9 30.6 20.8 30 30 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 5,-0.2 0.968 113.5 45.5 -56.6 -54.0 -4.5 28.6 24.0 31 31 A V H X S+ 0 0 4 -4,-2.8 4,-2.9 1,-0.2 -1,-0.2 0.904 108.2 57.7 -63.0 -36.6 -7.6 26.5 23.5 32 32 A G H X S+ 0 0 5 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.943 108.0 47.0 -54.4 -48.5 -6.7 25.8 19.8 33 33 A A H X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 3,-0.4 0.948 113.9 47.4 -60.2 -46.8 -3.4 24.3 20.9 34 34 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.856 104.8 61.4 -66.2 -32.0 -5.0 22.2 23.5 35 35 A E H X S+ 0 0 3 -4,-2.9 4,-2.1 -5,-0.2 -1,-0.2 0.897 103.6 48.7 -60.5 -41.6 -7.7 21.0 21.1 36 36 A A H X S+ 0 0 0 -4,-1.5 4,-2.6 -3,-0.4 -1,-0.2 0.915 112.5 48.9 -64.9 -41.4 -5.2 19.4 18.8 37 37 A Q H X S+ 0 0 23 -4,-1.5 4,-1.8 1,-0.2 -2,-0.2 0.891 109.4 51.7 -66.3 -38.4 -3.6 17.7 21.8 38 38 A L H X>S+ 0 0 13 -4,-2.8 4,-2.6 1,-0.2 5,-0.6 0.885 110.8 49.4 -67.7 -34.7 -7.0 16.5 23.0 39 39 A K H X5S+ 0 0 57 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.943 108.6 52.0 -65.4 -47.4 -7.6 15.1 19.6 40 40 A L H <5S+ 0 0 83 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.843 117.9 38.6 -57.1 -34.4 -4.3 13.3 19.5 41 41 A K H <5S+ 0 0 145 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.876 131.6 18.9 -89.1 -40.8 -5.0 11.7 22.9 42 42 A T H <5S- 0 0 80 -4,-2.6 -3,-0.2 2,-0.2 -2,-0.2 0.733 93.3-120.1-103.7 -23.3 -8.7 10.8 22.8 43 43 A G S < + 0 0 0 36,-2.7 4,-1.0 1,-0.2 36,-0.1 -0.527 36.1 175.7 -76.9 106.0 -14.0 27.0 26.3 50 50 A A H > S+ 0 0 1 -2,-0.9 4,-2.0 1,-0.2 -1,-0.2 0.806 85.9 57.4 -71.7 -28.8 -12.1 30.2 25.6 51 51 A Q H > S+ 0 0 0 39,-0.5 4,-3.2 2,-0.2 5,-0.3 0.838 96.3 62.4 -68.8 -37.5 -14.5 32.0 28.0 52 52 A N H > S+ 0 0 0 38,-0.4 4,-1.8 1,-0.2 5,-0.4 0.934 109.8 40.7 -52.0 -46.9 -13.5 29.6 30.8 53 53 A L H X S+ 0 0 0 -4,-1.0 4,-2.2 2,-0.2 -2,-0.2 0.899 112.9 55.3 -72.5 -38.5 -9.9 31.0 30.5 54 54 A V H < S+ 0 0 2 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.932 118.9 32.0 -58.7 -46.6 -11.3 34.6 30.1 55 55 A D H < S+ 0 0 8 -4,-3.2 44,-0.4 43,-0.1 -1,-0.2 0.679 131.6 30.9 -82.8 -24.0 -13.3 34.4 33.3 56 56 A b H < S+ 0 0 15 -4,-1.8 2,-1.4 -5,-0.3 -3,-0.2 0.709 103.0 66.3-114.1 -27.1 -11.0 32.2 35.3 57 57 A S S < S+ 0 0 0 -4,-2.2 8,-0.4 -5,-0.4 -1,-0.2 -0.644 79.9 127.3 -94.8 77.2 -7.4 32.6 34.3 58 58 A T > > - 0 0 57 -2,-1.4 3,-2.5 -3,-0.1 5,-1.7 0.328 63.2 -6.5-105.4-128.9 -7.2 36.2 35.6 59 59 A E G > 5S+ 0 0 169 1,-0.3 3,-2.0 3,-0.2 -2,-0.1 0.764 123.1 59.0 -36.9 -49.8 -5.0 38.2 37.9 60 60 A K G 3 5S+ 0 0 168 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.705 112.7 40.2 -61.6 -19.6 -2.8 35.3 39.2 61 61 A Y G < 5S- 0 0 26 -3,-2.5 -1,-0.3 2,-0.2 9,-0.3 0.097 115.4-111.9-116.0 15.9 -1.7 34.5 35.6 62 62 A G T < 5S+ 0 0 39 -3,-2.0 2,-0.3 1,-0.2 -3,-0.2 0.666 72.5 139.0 61.1 20.2 -1.3 38.1 34.6 63 63 A N < - 0 0 4 -5,-1.7 6,-0.3 6,-0.1 -1,-0.2 -0.724 39.8-163.6 -96.5 142.0 -4.3 37.8 32.2 64 64 A K > - 0 0 143 4,-3.1 3,-2.5 -2,-0.3 5,-0.1 -0.135 28.2-130.3-120.5 44.0 -6.9 40.6 31.8 65 65 A G T > S+ 0 0 2 -8,-0.4 3,-1.5 1,-0.3 -1,-0.3 -0.274 89.7 5.8 55.2-121.7 -9.8 38.9 30.1 66 66 A a T 3 S+ 0 0 17 1,-0.3 -43,-1.8 -42,-0.1 -1,-0.3 0.535 127.6 67.1 -73.9 -4.5 -11.1 41.0 27.1 67 67 A N B < S-j 23 0C 136 -3,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.189 115.7 -92.3-101.0 17.1 -8.1 43.2 27.7 68 68 A G < + 0 0 20 -3,-1.5 -4,-3.1 -45,-0.7 -1,-0.3 -0.315 47.8 176.8 106.1 174.0 -5.6 40.6 26.7 69 69 A G - 0 0 29 -6,-0.3 2,-0.4 -5,-0.1 -6,-0.1 -0.988 31.3 -66.2 170.8-165.3 -3.4 37.9 28.3 70 70 A F > - 0 0 110 -2,-0.3 4,-1.7 -9,-0.3 5,-0.1 -0.939 14.3-151.8-123.9 131.0 -0.9 35.1 27.9 71 71 A M H > S+ 0 0 20 -2,-0.4 4,-2.3 2,-0.2 -1,-0.1 0.869 100.1 55.3 -63.4 -38.3 -1.2 31.6 26.3 72 72 A T H > S+ 0 0 26 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.937 111.8 41.0 -61.3 -47.4 1.5 30.2 28.6 73 73 A T H > S+ 0 0 28 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.796 108.8 60.9 -74.8 -26.1 -0.3 31.3 31.8 74 74 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.953 106.9 47.0 -57.7 -46.0 -3.6 30.2 30.3 75 75 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.925 109.2 52.7 -62.1 -45.8 -2.0 26.7 30.1 76 76 A Q H X S+ 0 0 68 -4,-2.1 4,-3.7 2,-0.2 5,-0.3 0.943 107.1 53.6 -54.6 -48.9 -0.8 27.0 33.7 77 77 A Y H X S+ 0 0 11 -4,-2.7 4,-3.1 1,-0.2 5,-0.3 0.968 108.5 49.0 -49.4 -54.8 -4.3 27.9 34.8 78 78 A I H X>S+ 0 0 0 -4,-2.5 5,-1.4 2,-0.2 4,-0.6 0.904 114.0 46.8 -54.2 -41.7 -5.6 24.7 33.0 79 79 A I H ><5S+ 0 0 36 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.988 115.7 43.4 -62.7 -56.4 -2.9 22.7 34.8 80 80 A D H 3<5S+ 0 0 79 -4,-3.7 -2,-0.2 1,-0.3 -1,-0.2 0.836 116.4 47.7 -54.2 -40.9 -3.6 24.2 38.3 81 81 A N H 3<5S- 0 0 44 -4,-3.1 -1,-0.3 -5,-0.3 -2,-0.2 0.553 103.1-134.9 -77.4 -11.3 -7.3 24.0 37.8 82 82 A K T <<5S+ 0 0 157 -3,-1.5 2,-0.2 -4,-0.6 -3,-0.2 0.794 71.2 24.6 48.5 39.4 -7.0 20.4 36.6 83 83 A G < - 0 0 0 -5,-1.4 2,-0.3 -6,-0.2 26,-0.2 -0.821 56.7-139.3 160.6 164.0 -9.3 21.0 33.7 84 84 A I E -L 108 0E 0 24,-1.8 23,-3.2 -2,-0.2 24,-1.7 -0.983 28.4-123.9-145.0 137.5 -11.2 23.1 31.2 85 85 A D E -L 106 0E 3 -2,-0.3 -36,-2.7 21,-0.3 21,-0.2 -0.234 31.8 -97.3 -72.1 164.8 -14.8 22.9 30.1 86 86 A S B > -K 48 0D 25 19,-1.4 4,-1.5 -38,-0.3 -38,-0.3 -0.423 29.9-117.1 -76.5 158.6 -16.0 22.4 26.6 87 87 A D T 4 S+ 0 0 43 -40,-3.1 -39,-0.2 1,-0.2 -1,-0.1 0.851 117.4 58.4 -64.0 -34.4 -17.1 25.4 24.6 88 88 A A T 4 S+ 0 0 89 -41,-0.5 -1,-0.2 1,-0.2 -40,-0.1 0.927 109.7 42.7 -61.1 -45.2 -20.5 23.9 24.6 89 89 A S T 4 S+ 0 0 33 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.726 129.0 27.2 -70.1 -27.2 -20.7 23.8 28.4 90 90 A Y S < S- 0 0 2 -4,-1.5 -39,-0.5 15,-0.1 -38,-0.4 -0.753 90.6-156.0-144.1 82.4 -19.2 27.3 28.9 91 91 A P - 0 0 66 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.296 21.8-100.6 -75.1 151.5 -20.0 29.3 25.8 92 92 A Y + 0 0 47 1,-0.1 -43,-0.0 -5,-0.1 -5,-0.0 -0.532 37.6 172.6 -74.4 123.4 -18.1 32.4 24.5 93 93 A K - 0 0 110 -2,-0.4 -1,-0.1 2,-0.3 3,-0.1 0.450 41.1-126.2-111.8 -5.2 -19.7 35.7 25.4 94 94 A A S S+ 0 0 33 1,-0.1 2,-0.3 -74,-0.1 -73,-0.1 0.862 80.9 74.6 55.6 43.6 -17.1 38.1 24.2 95 95 A M S S- 0 0 99 -73,-0.1 -2,-0.3 -74,-0.0 -1,-0.1 -0.943 91.3 -81.5-172.5 154.3 -17.0 39.9 27.6 96 96 A D + 0 0 92 -2,-0.3 2,-0.3 -32,-0.1 -41,-0.1 -0.398 49.1 172.9 -65.8 137.8 -15.6 39.4 31.2 97 97 A L - 0 0 54 -46,-0.2 3,-0.1 -2,-0.1 -32,-0.0 -0.928 41.5 -86.9-137.0 160.3 -17.8 37.2 33.4 98 98 A K - 0 0 192 -2,-0.3 -43,-0.1 1,-0.1 -42,-0.1 -0.359 64.2 -83.8 -62.3 149.6 -17.3 35.8 36.9 99 99 A b + 0 0 56 -44,-0.4 -1,-0.1 1,-0.1 -47,-0.1 -0.376 51.2 175.1 -58.3 131.8 -15.5 32.5 36.8 100 100 A Q + 0 0 121 -3,-0.1 -1,-0.1 -48,-0.1 -48,-0.1 0.017 15.5 156.0-126.5 26.2 -18.1 29.8 36.1 101 101 A Y - 0 0 51 -49,-0.2 2,-0.3 1,-0.0 -17,-0.0 -0.163 18.6-172.2 -53.7 149.5 -15.9 26.7 35.8 102 102 A D > - 0 0 70 1,-0.1 3,-1.7 -12,-0.0 -1,-0.0 -0.893 23.3-149.6-151.1 114.5 -17.6 23.4 36.5 103 103 A S G > S+ 0 0 74 -2,-0.3 3,-1.5 1,-0.3 -19,-0.1 0.733 92.6 72.7 -57.8 -24.1 -15.9 20.1 36.7 104 104 A K G 3 S+ 0 0 160 1,-0.3 -1,-0.3 -19,-0.0 0, 0.0 0.854 104.3 40.4 -60.9 -30.3 -19.0 18.2 35.5 105 105 A Y G < S+ 0 0 117 -3,-1.7 -19,-1.4 -16,-0.1 -1,-0.3 0.124 79.8 144.1-106.7 21.3 -18.4 19.6 32.0 106 106 A R E < +L 85 0E 110 -3,-1.5 -21,-0.3 -21,-0.2 3,-0.1 -0.408 19.6 175.9 -62.8 132.5 -14.6 19.3 31.9 107 107 A A E + 0 0 30 -23,-3.2 2,-0.3 1,-0.3 -22,-0.2 0.592 58.7 8.1-113.2 -17.2 -13.5 18.4 28.4 108 108 A A E -L 84 0E 6 -24,-1.7 -24,-1.8 -30,-0.0 -1,-0.3 -0.988 54.6-152.7-158.6 162.3 -9.7 18.4 28.6 109 109 A T - 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