==== 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 19-JAN-06 2FRQ . 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) . 19662.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 63.2 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 . 32 7.4 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 0 214 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.8 21.6 70.8 160.7 2 1 A L - 0 0 41 1,-0.1 125,-0.1 2,-0.0 124,-0.0 -0.860 360.0 -94.0-119.3 154.1 21.6 73.7 158.2 3 2 A P - 0 0 67 0, 0.0 3,-0.1 0, 0.0 127,-0.1 -0.303 28.2-129.8 -62.4 150.8 21.9 77.5 158.8 4 3 A D S S+ 0 0 128 1,-0.2 2,-0.3 170,-0.0 -2,-0.0 0.806 91.5 20.6 -71.0 -29.2 18.6 79.3 159.1 5 4 A S - 0 0 64 168,-0.1 2,-0.3 2,-0.0 168,-0.2 -0.996 64.2-176.5-142.9 146.8 19.8 81.9 156.5 6 5 A V E +A 172 0A 14 166,-2.6 166,-2.3 -2,-0.3 2,-0.3 -0.998 6.8 177.3-143.7 140.5 22.4 82.0 153.8 7 6 A D E > -A 171 0A 26 -2,-0.3 3,-1.7 164,-0.2 4,-0.4 -0.823 12.1-165.1-145.8 101.7 23.6 84.8 151.4 8 7 A W G > >S+ 0 0 16 162,-2.9 5,-1.8 -2,-0.3 3,-0.8 0.649 85.4 73.2 -63.0 -15.1 26.5 83.9 149.1 9 8 A R G > 5S+ 0 0 104 161,-0.3 3,-1.3 1,-0.2 -1,-0.3 0.842 91.6 58.1 -67.3 -29.9 27.0 87.6 148.3 10 9 A E G < 5S+ 0 0 159 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.708 103.2 53.6 -70.0 -20.4 28.4 87.9 151.8 11 10 A K G < 5S- 0 0 93 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 0.292 115.6-114.3 -97.6 7.7 31.0 85.3 150.9 12 11 A G T < 5S+ 0 0 29 -3,-1.3 -3,-0.2 1,-0.1 -2,-0.1 0.742 82.9 119.4 66.6 26.6 32.2 87.2 147.8 13 12 A C < + 0 0 3 -5,-1.8 2,-0.4 157,-0.1 -4,-0.2 0.253 51.7 79.4-106.3 11.9 30.9 84.5 145.4 14 13 A V - 0 0 19 -6,-0.2 3,-0.1 -5,-0.2 34,-0.1 -0.979 64.3-148.9-127.5 125.7 28.4 86.6 143.4 15 14 A T - 0 0 10 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.165 41.3 -64.7 -81.1 177.6 29.2 89.0 140.5 16 15 A E - 0 0 161 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.219 62.7 -94.5 -60.1 151.8 27.4 92.1 139.4 17 16 A V - 0 0 26 177,-0.2 172,-0.2 -3,-0.1 2,-0.2 -0.510 44.4-145.3 -70.4 136.5 23.9 91.7 138.1 18 17 A K - 0 0 40 167,-0.4 170,-2.4 -2,-0.2 2,-0.5 -0.587 5.1-134.3-102.2 165.9 23.7 91.5 134.3 19 18 A Y B -I 187 0B 159 168,-0.2 168,-0.2 -2,-0.2 167,-0.0 -0.948 12.2-171.9-123.9 108.3 21.2 92.7 131.8 20 19 A Q > - 0 0 18 166,-2.6 3,-1.4 -2,-0.5 167,-0.1 0.716 23.7-171.2 -73.0 -20.8 20.1 90.2 129.1 21 20 A G T 3 - 0 0 27 165,-0.2 -1,-0.2 1,-0.2 4,-0.1 -0.346 60.9 -19.3 66.3-143.7 18.1 92.8 127.2 22 21 A S T 3 S+ 0 0 125 73,-0.1 2,-0.5 2,-0.1 -1,-0.2 0.368 115.0 96.2 -81.4 5.6 16.0 91.6 124.3 23 22 A a S < S- 0 0 2 -3,-1.4 2,-2.6 73,-0.1 45,-0.1 -0.853 77.0-132.6-100.2 126.8 17.9 88.3 124.0 24 23 A G B +j 68 0C 25 43,-1.9 45,-0.7 -2,-0.5 3,-0.3 -0.384 60.0 133.5 -76.2 67.3 16.4 85.3 125.8 25 24 A A >> + 0 0 0 -2,-2.6 4,-2.3 1,-0.2 3,-0.7 0.096 19.2 121.8-104.6 21.7 19.7 84.3 127.4 26 25 A C H 3> S+ 0 0 17 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.867 75.8 54.3 -50.1 -41.1 18.4 83.7 131.0 27 26 A W H 3> S+ 0 0 1 -3,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.864 108.0 48.5 -62.5 -39.3 19.7 80.2 130.8 28 27 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 2,-0.2 5,-0.2 0.903 112.8 47.3 -69.6 -41.9 23.2 81.3 129.9 29 28 A F H X S+ 0 0 21 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.891 111.2 51.6 -67.2 -38.5 23.3 83.9 132.7 30 29 A S H X S+ 0 0 5 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.941 111.7 47.7 -61.8 -46.1 22.0 81.3 135.2 31 30 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.926 112.9 45.6 -62.4 -48.8 24.7 78.8 134.2 32 31 A V H X S+ 0 0 4 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.899 110.0 56.6 -64.2 -37.3 27.6 81.3 134.4 33 32 A G H X S+ 0 0 4 -4,-2.3 4,-1.3 -5,-0.2 -1,-0.2 0.913 107.7 47.2 -59.9 -43.0 26.4 82.6 137.7 34 33 A A H X S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 -1,-0.2 0.919 115.1 45.6 -65.1 -41.8 26.5 79.2 139.2 35 34 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.840 103.2 64.1 -71.4 -32.0 30.0 78.5 137.9 36 35 A E H X S+ 0 0 3 -4,-2.8 4,-2.0 1,-0.2 11,-0.3 0.888 102.8 49.9 -57.6 -39.8 31.3 81.9 138.9 37 36 A A H X S+ 0 0 0 -4,-1.3 4,-2.3 1,-0.2 -1,-0.2 0.917 110.5 48.4 -66.0 -43.7 30.7 80.9 142.5 38 37 A Q H X S+ 0 0 24 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.865 109.3 54.1 -65.2 -34.7 32.5 77.6 142.1 39 38 A L H X>S+ 0 0 8 -4,-2.5 4,-3.0 2,-0.2 6,-0.5 0.908 109.0 48.4 -64.8 -42.0 35.4 79.4 140.4 40 39 A K H X5S+ 0 0 60 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.921 110.7 50.5 -63.9 -44.1 35.7 81.8 143.4 41 40 A L H <5S+ 0 0 92 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.834 118.0 40.1 -63.7 -31.9 35.7 78.9 145.9 42 41 A K H <5S+ 0 0 69 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.876 132.7 17.3 -86.2 -40.5 38.4 77.1 143.9 43 42 A T H <5S- 0 0 72 -4,-3.0 -3,-0.2 2,-0.2 -2,-0.2 0.604 92.2-121.3-110.0 -14.9 40.7 80.0 142.9 44 43 A G S < + 0 0 0 36,-2.6 4,-1.1 -2,-0.2 36,-0.2 -0.489 37.1 174.1 -72.1 99.6 31.0 84.8 129.3 51 50 A A H > S+ 0 0 1 -2,-0.9 4,-2.3 1,-0.2 -1,-0.2 0.843 86.1 59.2 -67.7 -32.0 27.2 84.3 128.9 52 51 A Q H > S+ 0 0 0 39,-0.4 4,-3.0 1,-0.2 5,-0.3 0.875 96.7 60.7 -63.0 -37.5 27.8 85.2 125.2 53 52 A N H > S+ 0 0 0 38,-0.4 4,-2.1 1,-0.2 5,-0.4 0.907 108.5 43.8 -55.6 -43.9 30.2 82.3 124.9 54 53 A L H X S+ 0 0 0 -4,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.934 112.2 51.7 -69.2 -45.6 27.3 80.0 125.8 55 54 A V H < S+ 0 0 1 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.911 119.1 36.5 -56.6 -44.4 24.8 81.7 123.6 56 55 A D H < S+ 0 0 7 -4,-3.0 44,-0.4 -5,-0.1 -1,-0.2 0.778 131.4 24.7 -81.4 -29.3 27.1 81.5 120.5 57 56 A b H < S+ 0 0 14 -4,-2.1 2,-1.7 -5,-0.3 -3,-0.2 0.745 105.1 67.9-110.9 -31.1 28.7 78.1 121.2 58 57 A S S < S+ 0 0 0 -4,-2.1 8,-0.4 -5,-0.4 -1,-0.2 -0.620 82.4 125.4 -90.8 75.8 26.4 75.9 123.3 59 57AA T > > - 0 0 38 -2,-1.7 3,-2.1 -3,-0.1 5,-2.1 0.353 66.7 -12.9-105.6-129.6 23.9 75.7 120.4 60 57BA E G > 5S+ 0 0 157 1,-0.3 3,-2.0 3,-0.2 -2,-0.1 0.821 125.8 58.7 -47.3 -44.7 22.1 73.0 118.4 61 57CA K G 3 5S+ 0 0 95 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.720 111.8 44.3 -62.0 -18.7 24.3 70.1 119.6 62 58 A Y G < 5S- 0 0 49 -3,-2.1 -1,-0.3 2,-0.2 9,-0.2 0.192 117.8-109.5-109.9 14.2 23.2 71.0 123.1 63 59 A G T < 5S+ 0 0 44 -3,-2.0 2,-0.2 1,-0.2 -3,-0.2 0.661 76.8 133.9 67.0 16.5 19.5 71.5 122.4 64 60 A N < - 0 0 4 -5,-2.1 6,-0.2 6,-0.1 -1,-0.2 -0.669 45.5-161.9 -99.9 154.5 19.9 75.3 122.9 65 61 A K > - 0 0 147 4,-3.4 3,-2.1 1,-0.3 5,-0.2 -0.070 29.5-134.3-126.0 32.9 18.6 78.1 120.6 66 62 A G T > S+ 0 0 1 -8,-0.4 3,-1.7 1,-0.3 -1,-0.3 -0.275 88.9 9.7 55.6-121.3 20.7 81.1 121.7 67 63 A a T 3 S+ 0 0 19 1,-0.3 -43,-1.9 -2,-0.1 -1,-0.3 0.500 128.0 63.6 -69.6 -1.3 18.5 84.1 122.2 68 64 A N B < S-j 24 0C 134 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.168 117.9 -80.0-107.0 17.0 15.5 81.9 121.8 69 65 A G < + 0 0 24 -3,-1.7 -4,-3.4 -45,-0.7 -1,-0.3 -0.186 49.0 178.8 110.4 160.3 16.2 79.8 124.9 70 66 A G - 0 0 27 -6,-0.2 2,-0.4 -5,-0.2 -6,-0.1 -0.968 29.8 -82.6-176.2-172.2 18.2 77.0 126.3 71 67 A F > - 0 0 111 -2,-0.3 4,-1.2 -9,-0.2 5,-0.1 -0.914 13.2-147.0-118.8 143.1 19.1 74.8 129.3 72 68 A M H > S+ 0 0 21 -2,-0.4 4,-2.4 2,-0.2 5,-0.2 0.897 101.8 54.9 -71.2 -39.1 21.6 75.4 132.2 73 69 A T H > S+ 0 0 26 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.926 110.2 43.2 -60.7 -46.1 22.4 71.7 132.4 74 70 A T H > S+ 0 0 32 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.790 110.5 57.9 -72.2 -24.5 23.4 71.4 128.7 75 74 A A H X S+ 0 0 0 -4,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.923 106.0 49.3 -67.8 -43.5 25.3 74.7 129.0 76 75 A F H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.926 109.3 51.8 -60.6 -43.5 27.3 73.1 131.8 77 76 A Q H X S+ 0 0 61 -4,-2.0 4,-3.3 1,-0.2 5,-0.2 0.871 105.8 55.1 -62.6 -36.1 28.0 70.0 129.6 78 77 A Y H X S+ 0 0 11 -4,-1.8 4,-3.5 2,-0.2 6,-0.2 0.941 106.8 50.2 -60.8 -46.2 29.2 72.3 126.8 79 78 A I H X>S+ 0 0 0 -4,-2.0 5,-1.7 2,-0.2 4,-0.8 0.904 113.5 46.6 -59.2 -39.4 31.7 73.8 129.2 80 79 A I H ><5S+ 0 0 36 -4,-2.1 3,-0.9 2,-0.2 -2,-0.2 0.966 116.1 43.3 -65.2 -53.6 32.9 70.3 130.1 81 80 A D H 3<5S+ 0 0 86 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.882 115.7 48.9 -58.6 -42.1 33.1 69.1 126.5 82 81 A N H 3<5S- 0 0 49 -4,-3.5 -1,-0.2 -5,-0.2 -2,-0.2 0.589 105.0-130.5 -75.7 -12.4 34.7 72.3 125.4 83 82 A K T <<5S+ 0 0 157 -3,-0.9 2,-0.2 -4,-0.8 -3,-0.2 0.786 74.7 13.5 64.4 30.1 37.3 72.1 128.2 84 83 A G < - 0 0 0 -5,-1.7 2,-0.3 -6,-0.2 26,-0.2 -0.822 59.2-131.1 154.7 165.7 36.6 75.7 129.1 85 84 A I E -L 109 0E 0 24,-1.6 23,-2.8 -2,-0.2 24,-1.4 -0.986 32.9-118.8-143.5 139.2 34.6 78.9 129.0 86 85 A D E -L 107 0E 1 -2,-0.3 -36,-2.6 21,-0.3 21,-0.2 -0.303 31.8 -97.3 -78.3 164.6 36.0 82.4 128.3 87 86 A S B > -K 49 0D 20 19,-1.6 4,-1.6 -38,-0.2 -38,-0.3 -0.432 26.9-121.9 -76.3 154.6 35.8 85.4 130.6 88 87 A D T 4 S+ 0 0 44 -40,-2.6 -39,-0.2 1,-0.2 -1,-0.1 0.879 113.4 60.2 -63.3 -36.2 33.1 88.0 130.1 89 88 A A T 4 S+ 0 0 91 -41,-0.5 -1,-0.2 1,-0.2 -40,-0.1 0.890 111.1 37.5 -59.0 -41.6 35.8 90.6 129.7 90 89 A S T 4 S+ 0 0 38 1,-0.3 -1,-0.2 16,-0.2 -2,-0.2 0.711 129.8 32.0 -83.5 -22.0 37.3 88.7 126.7 91 90 A Y S < S- 0 0 11 -4,-1.6 -39,-0.4 15,-0.1 -38,-0.4 -0.650 88.7-163.3-137.3 74.2 34.0 87.7 125.2 92 91 A P - 0 0 53 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.126 24.3 -99.5 -62.8 154.6 31.5 90.4 126.1 93 92 A Y + 0 0 45 1,-0.1 -43,-0.0 2,-0.1 -5,-0.0 -0.610 36.6 172.2 -80.0 127.2 27.7 90.2 125.9 94 93 A K - 0 0 106 -2,-0.4 -1,-0.1 2,-0.3 3,-0.1 0.361 43.2-124.2-114.8 0.9 26.0 91.6 122.9 95 94 A A S S+ 0 0 28 1,-0.2 2,-0.3 -74,-0.1 -73,-0.1 0.883 79.6 85.3 56.1 42.2 22.4 90.4 123.4 96 95 A M S S- 0 0 106 -73,-0.1 2,-0.3 -71,-0.0 -2,-0.3 -0.980 86.9 -88.1-163.3 159.6 22.3 88.7 120.0 97 96 A D + 0 0 90 -2,-0.3 2,-0.3 -3,-0.1 -41,-0.1 -0.597 50.7 173.9 -76.5 131.7 23.1 85.4 118.3 98 97 A Q - 0 0 54 -2,-0.3 2,-0.1 -46,-0.2 3,-0.1 -0.898 39.6 -87.3-134.9 163.4 26.7 85.4 117.0 99 98 A K - 0 0 81 -2,-0.3 -42,-0.1 1,-0.1 2,-0.1 -0.445 63.3 -89.4 -67.2 144.1 29.0 82.9 115.4 100 99 A b + 0 0 71 -44,-0.4 -1,-0.1 1,-0.1 -47,-0.1 -0.376 48.9 175.2 -59.2 126.1 30.9 80.9 118.0 101 100 A Q + 0 0 121 -2,-0.1 -1,-0.1 -3,-0.1 -48,-0.1 0.031 18.4 151.8-122.4 25.7 34.1 82.9 118.9 102 101 A Y - 0 0 43 -49,-0.1 2,-0.4 -16,-0.0 3,-0.0 -0.286 18.5-178.0 -59.5 140.3 35.5 80.8 121.7 103 102 A D > - 0 0 59 1,-0.1 3,-2.0 0, 0.0 4,-0.1 -0.977 28.2-143.1-143.3 126.4 39.3 80.8 122.1 104 103 A S G > S+ 0 0 64 -2,-0.4 3,-1.5 1,-0.3 -19,-0.1 0.716 97.5 72.4 -62.0 -20.4 41.2 78.9 124.8 105 104 A K G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.659 101.0 45.4 -70.2 -11.7 43.6 81.8 125.2 106 105 A Y G < S+ 0 0 114 -3,-2.0 -19,-1.6 -16,-0.0 -1,-0.3 0.210 82.2 143.2-112.3 12.4 40.8 83.6 127.0 107 106 A R E < +L 86 0E 120 -3,-1.5 -21,-0.3 -21,-0.2 3,-0.1 -0.285 17.7 168.6 -56.5 131.0 39.7 80.6 129.1 108 107 A A E + 0 0 27 -23,-2.8 2,-0.3 1,-0.3 -22,-0.2 0.516 60.9 10.5-120.8 -15.5 38.6 81.8 132.6 109 108 A A E -L 85 0E 6 -24,-1.4 -24,-1.6 -30,-0.0 -1,-0.3 -0.994 53.7-154.0-160.9 161.8 37.1 78.6 134.0 110 109 A T - 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