==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-MAY-10 3N4C . COMPND 2 MOLECULE: CATHEPSIN S; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.FRADERA,J.C.M.UITDEHAAG,M.VAN ZEELAND . 433 3 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18466.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 62.6 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 . 80 18.5 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 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 20.1 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 1 1 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 5 0 1 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 1 A L 0 0 103 0, 0.0 2,-0.1 0, 0.0 125,-0.1 0.000 360.0 360.0 360.0 141.8 21.7 12.2 -6.8 2 2 A P - 0 0 65 0, 0.0 3,-0.1 0, 0.0 127,-0.1 -0.421 360.0-130.8 -64.3 145.5 21.9 8.5 -7.4 3 3 A D S S+ 0 0 127 1,-0.2 2,-0.3 -2,-0.1 0, 0.0 0.820 91.6 23.6 -62.1 -35.8 18.6 6.6 -7.6 4 4 A S - 0 0 67 168,-0.1 2,-0.3 2,-0.0 168,-0.2 -0.994 62.7-179.3-137.8 145.0 20.0 4.0 -5.1 5 5 A V E +A 171 0A 15 166,-2.2 166,-1.7 -2,-0.3 2,-0.3 -0.996 5.7 177.2-140.1 138.9 22.6 3.9 -2.4 6 6 A D E > -A 170 0A 27 -2,-0.3 3,-1.4 164,-0.2 4,-0.3 -0.833 11.4-166.4-142.1 104.6 23.8 1.1 0.0 7 7 A W G > >S+ 0 0 21 162,-2.6 5,-1.7 -2,-0.3 3,-0.8 0.632 86.0 73.2 -66.7 -17.1 26.7 1.9 2.4 8 8 A R G > 5S+ 0 0 106 161,-0.4 3,-1.3 1,-0.2 -1,-0.3 0.878 92.2 55.8 -60.9 -35.5 27.1 -1.7 3.1 9 9 A E G < 5S+ 0 0 154 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.682 104.3 55.1 -68.4 -17.9 28.6 -2.1 -0.4 10 10 A K G < 5S- 0 0 105 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.303 116.0-113.7 -99.8 0.8 31.1 0.6 0.6 11 11 A G T < 5S+ 0 0 32 -3,-1.3 -3,-0.2 -4,-0.2 -2,-0.1 0.767 83.9 117.9 73.6 32.2 32.4 -1.3 3.6 12 12 A C < + 0 0 3 -5,-1.7 2,-0.4 157,-0.1 -4,-0.2 0.194 50.2 80.0-117.1 9.8 31.0 1.3 6.1 13 13 A V - 0 0 20 -6,-0.2 3,-0.1 -5,-0.2 34,-0.1 -0.984 63.3-150.5-128.2 123.5 28.4 -0.7 8.1 14 14 A T - 0 0 11 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.142 42.6 -64.9 -79.4 179.6 29.3 -3.1 10.9 15 15 A E - 0 0 148 1,-0.1 -1,-0.2 -2,-0.0 2,-0.2 -0.286 61.1 -92.9 -64.9 153.2 27.4 -6.2 11.9 16 16 A V - 0 0 21 177,-0.2 172,-0.2 -3,-0.1 2,-0.2 -0.478 43.8-144.6 -63.8 135.1 23.8 -5.9 13.3 17 17 A K - 0 0 28 167,-0.4 170,-2.5 170,-0.2 2,-0.5 -0.658 5.6-134.4-101.7 162.1 23.6 -5.7 17.1 18 18 A Y B -I 186 0B 165 168,-0.2 168,-0.2 -2,-0.2 167,-0.0 -0.965 14.6-173.9-118.1 109.9 21.0 -7.1 19.5 19 19 A Q > - 0 0 14 166,-2.5 3,-1.2 -2,-0.5 2,-0.2 0.774 22.8-171.2 -77.5 -24.7 20.0 -4.5 22.2 20 20 A G T 3 - 0 0 28 165,-0.3 -1,-0.2 1,-0.2 4,-0.1 -0.433 60.2 -19.6 68.7-136.8 17.9 -7.0 24.1 21 21 A S T 3 S+ 0 0 127 -2,-0.2 2,-0.5 73,-0.1 -1,-0.2 0.482 114.9 95.4 -87.5 -1.9 15.8 -5.8 26.9 22 22 A a S < S- 0 0 3 -3,-1.2 2,-2.5 1,-0.1 45,-0.1 -0.782 76.8-133.2 -91.2 125.8 17.8 -2.5 27.3 23 23 A G B +j 67 0C 23 43,-2.1 45,-0.7 -2,-0.5 3,-0.4 -0.324 60.6 132.9 -77.1 60.5 16.3 0.5 25.4 24 24 A A >> + 0 0 0 -2,-2.5 4,-1.9 1,-0.2 3,-0.8 0.062 22.0 120.8-101.2 23.6 19.7 1.4 23.9 25 25 A C H 3> S+ 0 0 14 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.872 74.5 53.6 -52.8 -44.4 18.5 1.9 20.3 26 26 A W H 3> S+ 0 0 1 -3,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.789 107.5 52.1 -61.0 -34.6 19.6 5.5 20.4 27 27 A A H <> S+ 0 0 0 -3,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.925 111.3 44.5 -68.1 -49.3 23.1 4.4 21.4 28 28 A F H X S+ 0 0 19 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.853 111.9 53.7 -63.2 -40.2 23.5 1.9 18.6 29 29 A S H X S+ 0 0 4 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.909 111.1 46.6 -59.5 -45.0 22.1 4.4 16.1 30 30 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.932 113.6 45.5 -64.7 -49.6 24.7 6.9 17.1 31 31 A V H X S+ 0 0 3 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.919 109.9 58.2 -64.0 -41.1 27.7 4.6 17.0 32 32 A G H X S+ 0 0 4 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.922 107.0 45.8 -47.7 -53.9 26.4 3.3 13.6 33 33 A A H X S+ 0 0 0 -4,-1.9 4,-1.2 1,-0.2 -1,-0.2 0.913 115.8 46.5 -58.9 -42.3 26.6 6.7 12.1 34 34 A L H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 -2,-0.2 0.841 104.6 61.6 -71.9 -32.1 30.1 7.3 13.6 35 35 A E H X S+ 0 0 2 -4,-2.8 4,-2.7 1,-0.2 11,-0.2 0.907 103.6 49.9 -55.8 -45.4 31.3 3.9 12.5 36 36 A A H X S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.914 112.5 46.4 -64.1 -40.0 30.7 4.9 8.9 37 37 A Q H X S+ 0 0 23 -4,-1.2 4,-2.5 2,-0.2 5,-0.2 0.883 109.1 55.3 -72.6 -38.6 32.6 8.2 9.3 38 38 A L H X>S+ 0 0 7 -4,-3.1 4,-2.9 2,-0.2 5,-0.5 0.979 109.5 46.8 -53.2 -55.1 35.5 6.3 11.1 39 39 A K H X5S+ 0 0 63 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.935 113.3 48.9 -51.0 -49.3 35.8 4.0 8.0 40 40 A L H <5S+ 0 0 91 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.861 117.9 40.9 -62.0 -35.2 35.7 7.0 5.6 41 41 A K H <5S+ 0 0 141 -4,-2.5 -2,-0.2 -3,-0.1 -1,-0.2 0.887 133.3 14.3 -76.7 -42.9 38.4 8.8 7.7 42 42 A T H <5S- 0 0 73 -4,-2.9 -3,-0.2 2,-0.2 -2,-0.2 0.670 92.0-114.4-117.3 -20.7 40.8 6.0 8.6 43 43 A G S < + 0 0 0 36,-2.5 4,-1.0 1,-0.2 3,-0.2 -0.528 36.0 177.1 -74.6 98.5 30.8 0.9 22.2 50 50 A A H > S+ 0 0 1 -2,-1.2 4,-1.9 1,-0.2 3,-0.3 0.868 86.7 60.9 -53.2 -38.9 27.0 1.5 22.5 51 51 A Q H > S+ 0 0 0 39,-0.4 4,-2.8 1,-0.2 5,-0.2 0.883 95.0 59.6 -61.4 -42.2 27.6 0.6 26.2 52 52 A N H > S+ 0 0 0 38,-0.4 4,-1.7 -3,-0.2 5,-0.5 0.877 107.8 46.3 -51.2 -41.1 29.9 3.6 26.6 53 53 A L H X S+ 0 0 0 -4,-1.0 4,-2.2 -3,-0.3 -2,-0.2 0.938 111.7 50.2 -67.8 -44.5 27.0 5.8 25.6 54 54 A V H < S+ 0 0 2 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.923 119.7 36.6 -61.7 -43.5 24.5 4.1 27.9 55 55 A D H < S+ 0 0 6 -4,-2.8 44,-0.3 -5,-0.1 -1,-0.2 0.712 132.5 23.7 -81.9 -25.5 26.8 4.4 30.9 56 56 A b H < S+ 0 0 13 -4,-1.7 2,-1.3 -5,-0.2 -3,-0.2 0.717 106.6 68.4-120.1 -33.2 28.4 7.8 30.2 57 57 A S S < S+ 0 0 0 -4,-2.2 8,-0.4 -5,-0.5 -1,-0.2 -0.726 83.0 122.2 -87.4 80.1 26.1 9.8 28.0 58 58 A T > > - 0 0 38 -2,-1.3 5,-2.1 -3,-0.1 3,-1.8 0.255 68.4 -12.6-118.8-131.5 23.6 10.1 30.9 59 59 A E G > 5S+ 0 0 133 1,-0.3 3,-1.7 2,-0.2 319,-0.4 0.813 128.0 56.0 -48.7 -47.6 21.9 12.9 33.0 60 60 A K G 3 5S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.744 112.5 43.0 -58.9 -28.2 24.1 15.7 31.7 61 61 A Y G < 5S- 0 0 11 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.298 116.6-112.4-100.0 5.2 23.1 14.7 28.1 62 62 A G T < 5S+ 0 0 6 -3,-1.7 -3,-0.2 -4,-0.3 2,-0.2 0.647 73.9 137.3 67.9 18.5 19.4 14.3 29.0 63 63 A N < - 0 0 3 -5,-2.1 -1,-0.3 6,-0.1 6,-0.2 -0.607 46.0-159.5 -99.3 158.0 19.7 10.5 28.3 64 64 A K > - 0 0 118 4,-2.7 3,-2.2 1,-0.3 2,-0.2 -0.015 25.9-138.9-129.6 26.7 18.3 7.7 30.4 65 65 A G T > S+ 0 0 2 -8,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.329 87.8 12.2 59.4-115.1 20.4 4.7 29.4 66 66 A a T 3 S+ 0 0 18 1,-0.3 -43,-2.1 -2,-0.2 -1,-0.3 0.433 127.6 60.3 -80.0 -0.9 18.2 1.6 29.0 67 67 A N B < S-j 23 0C 136 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.016 119.0 -85.0-110.3 24.1 15.0 3.8 29.1 68 68 A G < - 0 0 22 -3,-1.2 -4,-2.7 -45,-0.7 -1,-0.3 -0.113 47.8-179.9 106.3 169.5 16.0 5.8 26.0 69 69 A G - 0 0 25 -6,-0.2 2,-0.4 -5,-0.2 -6,-0.1 -0.955 30.7 -75.8 175.7-169.8 18.0 8.8 24.8 70 70 A F > - 0 0 92 -2,-0.3 4,-1.9 -9,-0.2 5,-0.1 -0.931 13.3-147.7-125.0 135.9 19.1 11.0 21.9 71 71 A M H > S+ 0 0 19 -2,-0.4 4,-2.5 2,-0.2 5,-0.2 0.890 102.2 54.7 -64.3 -41.6 21.6 10.4 19.1 72 72 A T H > S+ 0 0 17 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.907 110.6 43.4 -60.8 -47.0 22.5 14.1 18.9 73 73 A T H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.846 110.2 57.8 -70.2 -32.5 23.3 14.4 22.6 74 74 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.951 107.1 48.6 -55.8 -49.8 25.3 11.1 22.3 75 75 A F H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.910 109.4 52.0 -54.9 -47.4 27.4 12.8 19.6 76 76 A Q H X S+ 0 0 8 -4,-2.0 4,-3.8 1,-0.2 5,-0.2 0.920 106.5 54.3 -60.7 -42.3 27.9 15.8 21.9 77 77 A Y H X S+ 0 0 12 -4,-2.4 4,-3.3 2,-0.2 6,-0.3 0.922 108.3 48.1 -49.0 -48.1 29.1 13.5 24.7 78 78 A I H X>S+ 0 0 0 -4,-1.9 5,-1.4 2,-0.2 4,-1.0 0.909 114.8 47.3 -66.0 -39.6 31.7 12.0 22.3 79 79 A I H ><5S+ 0 0 32 -4,-2.3 3,-1.0 2,-0.2 -2,-0.2 0.979 115.7 42.7 -60.4 -58.7 32.8 15.5 21.4 80 80 A D H 3<5S+ 0 0 46 -4,-3.8 -2,-0.2 1,-0.2 -1,-0.2 0.863 117.2 48.4 -56.9 -37.7 32.9 16.7 25.0 81 81 A N H 3<5S- 0 0 49 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.575 102.1-131.7 -80.0 -15.4 34.6 13.5 26.1 82 82 A K T <<5S+ 0 0 156 -3,-1.0 2,-0.3 -4,-1.0 -3,-0.2 0.706 76.0 25.2 64.1 29.1 37.2 13.6 23.3 83 83 A G < - 0 0 0 -5,-1.4 2,-0.3 -6,-0.3 26,-0.2 -0.887 57.0-138.9 164.7 159.0 36.5 10.0 22.6 84 84 A I E -L 108 0E 0 24,-1.8 23,-2.6 -2,-0.3 24,-1.5 -0.979 34.5-121.7-135.1 136.1 34.4 6.8 22.5 85 85 A D E -L 106 0E 2 -2,-0.3 -36,-2.5 21,-0.3 21,-0.2 -0.315 31.8 -98.3 -66.7 153.1 35.8 3.3 23.3 86 86 A S B > -K 48 0D 21 19,-1.9 4,-1.2 -38,-0.2 -38,-0.3 -0.378 26.9-121.4 -64.1 152.3 35.7 0.4 20.9 87 87 A D T 4 S+ 0 0 36 -40,-2.6 3,-0.2 1,-0.2 -39,-0.2 0.866 114.2 60.6 -61.6 -34.9 32.9 -2.1 21.4 88 88 A A T 4 S+ 0 0 91 -41,-0.5 -1,-0.2 1,-0.2 -40,-0.1 0.920 110.0 39.1 -55.9 -46.5 35.7 -4.7 21.9 89 89 A S T 4 S+ 0 0 36 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.671 131.1 28.5 -78.2 -20.2 37.2 -2.9 24.9 90 90 A Y S < S- 0 0 10 -4,-1.2 -39,-0.4 -3,-0.2 -38,-0.4 -0.585 88.2-165.5-144.7 69.2 33.8 -1.9 26.4 91 91 A P - 0 0 54 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.071 27.8 -90.2 -69.5 160.4 31.3 -4.6 25.3 92 92 A Y + 0 0 49 1,-0.1 -43,-0.0 2,-0.1 -5,-0.0 -0.541 39.4 170.8 -75.8 130.2 27.5 -4.4 25.4 93 93 A K - 0 0 116 -2,-0.3 -1,-0.1 2,-0.3 3,-0.1 0.367 41.6-127.2-117.4 -4.5 25.8 -5.7 28.7 94 94 A A S S+ 0 0 33 1,-0.2 2,-0.3 -72,-0.1 -73,-0.1 0.847 77.2 88.2 57.1 39.6 22.1 -4.5 28.1 95 95 A M S S- 0 0 107 -73,-0.1 2,-0.4 -71,-0.0 -2,-0.3 -0.980 83.9 -96.4-156.2 160.6 22.0 -2.7 31.4 96 96 A D + 0 0 83 -2,-0.3 2,-0.3 -3,-0.1 -41,-0.1 -0.670 51.2 166.7 -78.6 129.8 22.7 0.6 33.0 97 97 A Q - 0 0 60 -2,-0.4 3,-0.1 -46,-0.2 2,-0.1 -0.880 42.0 -78.1-137.6 169.7 26.1 0.8 34.7 98 98 A K - 0 0 181 -2,-0.3 2,-0.3 1,-0.1 -42,-0.1 -0.349 64.3 -89.8 -57.9 144.0 28.6 3.2 36.1 99 99 A b + 0 0 61 -44,-0.3 -1,-0.1 1,-0.1 -47,-0.1 -0.467 46.8 174.7 -61.5 122.8 30.6 5.0 33.4 100 100 A Q + 0 0 124 -2,-0.3 -1,-0.1 -3,-0.1 -48,-0.1 0.072 19.7 150.1-118.0 25.4 33.7 3.0 32.7 101 101 A Y - 0 0 45 -49,-0.2 2,-0.3 -16,-0.0 3,-0.0 -0.264 20.6-175.7 -56.1 141.6 35.2 5.0 29.8 102 102 A D > - 0 0 61 1,-0.1 3,-2.3 0, 0.0 4,-0.1 -0.948 27.2-143.0-139.9 119.9 39.0 4.9 29.5 103 103 A S G > S+ 0 0 65 -2,-0.3 3,-1.6 1,-0.3 -19,-0.1 0.738 97.8 72.7 -49.5 -26.7 40.9 7.0 26.9 104 104 A K G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.642 101.3 44.9 -63.8 -14.9 43.4 4.0 26.4 105 105 A Y G < S+ 0 0 113 -3,-2.3 -19,-1.9 -16,-0.0 -1,-0.3 0.209 80.2 143.2-112.6 12.5 40.6 2.2 24.6 106 106 A R E < +L 85 0E 114 -3,-1.6 -21,-0.3 -21,-0.2 3,-0.1 -0.345 18.3 170.9 -59.3 124.2 39.4 5.1 22.4 107 107 A A E + 0 0 27 -23,-2.6 2,-0.3 1,-0.3 -22,-0.2 0.635 62.7 12.7-106.0 -22.4 38.4 3.9 18.9 108 108 A A E -L 84 0E 4 -24,-1.5 -24,-1.8 2,-0.0 -1,-0.3 -0.972 55.2-151.2-151.6 159.4 36.9 7.2 17.5 109 109 A T - 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