==== 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 27-JUN-06 2HH5 . COMPND 2 MOLECULE: CATHEPSIN S; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.SPRAGGON,M.HORNSBY,S.A.LESLEY,D.C.TULLY,J.L.HARRIS, . 436 4 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17782.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 280 64.2 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 18.8 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 . 42 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 0 0 2 0 0 3 1 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 1 B L 0 0 108 0, 0.0 125,-0.1 0, 0.0 124,-0.0 0.000 360.0 360.0 360.0 151.9 12.0 16.0 15.7 2 2 B P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 127,-0.1 -0.310 360.0-129.8 -60.6 147.4 14.3 18.4 13.9 3 3 B D S S+ 0 0 129 1,-0.2 2,-0.3 170,-0.0 0, 0.0 0.808 91.6 18.8 -67.0 -34.4 12.6 20.3 11.1 4 4 B S - 0 0 63 168,-0.1 2,-0.4 2,-0.0 168,-0.2 -0.976 66.8-169.9-139.1 148.5 15.4 19.5 8.7 5 5 B V E +A 171 0A 21 166,-2.9 166,-1.7 -2,-0.3 2,-0.2 -0.992 8.4 175.1-140.7 138.0 18.1 16.8 8.8 6 6 B D E > -A 170 0A 29 -2,-0.4 3,-1.7 164,-0.2 4,-0.3 -0.753 11.1-168.7-145.5 97.9 21.1 16.4 6.6 7 7 B W G > >S+ 0 0 25 162,-2.8 5,-1.8 1,-0.3 3,-1.0 0.670 83.9 74.0 -62.7 -17.3 23.5 13.6 7.6 8 8 B R G > 5S+ 0 0 96 161,-0.3 3,-1.7 1,-0.2 -1,-0.3 0.881 90.9 59.9 -58.8 -34.7 26.1 14.9 5.2 9 9 B E G < 5S+ 0 0 148 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.648 101.5 52.8 -68.6 -19.5 26.6 17.6 7.8 10 10 B K G < 5S- 0 0 134 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.289 116.8-111.2 -97.0 9.7 27.5 15.0 10.3 11 11 B G T < 5S+ 0 0 30 -3,-1.7 -3,-0.2 -4,-0.1 -2,-0.1 0.702 85.7 120.6 71.6 20.9 30.2 13.4 8.1 12 12 B C < + 0 0 3 -5,-1.8 2,-0.5 157,-0.1 -4,-0.2 0.343 53.4 73.0 -97.1 -2.9 28.0 10.3 7.8 13 13 B V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.2 -2,-0.1 -0.965 66.9-149.3-122.8 124.1 27.6 10.3 4.0 14 14 B T - 0 0 11 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.145 42.2 -67.5 -75.2 176.7 30.3 9.3 1.5 15 15 B E - 0 0 103 1,-0.1 -1,-0.2 173,-0.0 2,-0.1 -0.358 61.8 -96.7 -64.3 141.7 30.8 10.7 -2.0 16 16 B V - 0 0 8 177,-0.3 172,-0.3 -3,-0.1 2,-0.2 -0.397 44.0-135.3 -59.3 134.1 28.1 9.7 -4.5 17 17 B K - 0 0 38 167,-0.4 170,-3.1 170,-0.2 2,-0.7 -0.489 3.2-129.8 -93.4 161.5 29.1 6.7 -6.5 18 18 B Y B -I 186 0B 129 168,-0.3 168,-0.2 -2,-0.2 76,-0.0 -0.918 18.1-172.4-112.2 103.4 28.8 6.0 -10.2 19 19 B Q - 0 0 3 166,-2.2 3,-0.3 -2,-0.7 -1,-0.1 0.774 18.8-166.3 -74.0 -20.8 27.1 2.7 -10.7 20 20 B G - 0 0 22 1,-0.2 2,-0.8 165,-0.2 -1,-0.2 -0.367 59.6 -23.2 67.1-152.8 27.6 2.5 -14.5 21 21 B S S S+ 0 0 24 73,-0.1 2,-0.4 386,-0.1 -1,-0.2 -0.224 111.2 100.8 -89.3 42.6 25.7 -0.1 -16.5 22 22 B a S S- 0 0 0 -2,-0.8 2,-2.0 -3,-0.3 45,-0.1 -0.999 74.5-131.7-125.3 130.9 25.2 -2.4 -13.6 23 23 B G B +j 67 0C 2 43,-2.4 45,-0.6 -2,-0.4 3,-0.3 -0.445 62.9 130.4 -82.0 67.1 21.8 -2.5 -11.7 24 24 B A >> + 0 0 0 -2,-2.0 4,-2.4 1,-0.2 3,-0.8 0.092 20.4 118.4-109.6 16.9 23.5 -2.3 -8.3 25 25 B C H 3> S+ 0 0 2 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.890 76.0 55.9 -51.1 -42.1 21.4 0.5 -6.9 26 26 B W H 3> S+ 0 0 0 411,-0.6 4,-2.0 -3,-0.3 -1,-0.3 0.864 107.7 48.0 -58.0 -38.0 20.3 -1.9 -4.2 27 27 B A H <> S+ 0 0 0 -3,-0.8 4,-2.8 2,-0.2 5,-0.2 0.918 112.8 47.7 -77.0 -39.3 24.0 -2.5 -3.2 28 28 B F H X S+ 0 0 16 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.907 111.6 50.7 -64.6 -41.6 24.8 1.2 -3.1 29 29 B S H X S+ 0 0 4 -4,-3.0 4,-2.1 -5,-0.2 -2,-0.2 0.930 113.0 46.8 -57.9 -47.5 21.7 2.0 -1.1 30 30 B A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.918 114.4 44.5 -66.5 -46.3 22.7 -0.8 1.4 31 31 B V H X S+ 0 0 4 -4,-2.8 4,-3.2 1,-0.2 -1,-0.2 0.910 110.7 56.2 -65.9 -39.2 26.3 0.2 1.8 32 32 B G H X S+ 0 0 4 -4,-2.6 4,-1.5 -5,-0.2 -1,-0.2 0.905 108.3 47.7 -57.1 -44.9 25.4 3.9 2.1 33 33 B A H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.922 115.0 44.1 -60.5 -46.6 23.1 3.0 5.0 34 34 B L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.844 106.0 62.5 -72.9 -33.0 25.7 1.0 6.8 35 35 B E H X S+ 0 0 3 -4,-3.2 4,-2.0 2,-0.2 -1,-0.2 0.895 104.1 49.2 -52.6 -44.0 28.5 3.6 6.0 36 36 B A H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.952 110.8 49.1 -62.9 -47.3 26.5 6.1 8.1 37 37 B Q H X S+ 0 0 18 -4,-1.5 4,-2.5 1,-0.2 5,-0.3 0.874 107.2 55.4 -62.3 -40.1 26.2 3.6 11.0 38 38 B L H X S+ 0 0 11 -4,-2.7 4,-2.6 2,-0.2 6,-0.7 0.942 111.1 44.9 -51.6 -51.0 29.9 2.9 10.8 39 39 B K H X S+ 0 0 67 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.903 116.1 46.6 -63.3 -42.9 30.5 6.6 11.3 40 40 B L H < S+ 0 0 78 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.801 119.9 38.8 -68.0 -31.1 27.9 6.8 14.1 41 41 B K H < S+ 0 0 142 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.788 135.6 14.7 -94.2 -27.1 29.2 3.8 15.9 42 42 B T H < S- 0 0 65 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.423 91.6-118.2-124.8 -6.2 33.0 4.2 15.4 43 43 B G S < S+ 0 0 48 -4,-1.8 2,-0.4 -5,-0.4 -4,-0.2 0.506 79.5 118.2 67.0 5.0 33.6 7.8 14.3 44 44 B K - 0 0 138 -6,-0.7 2,-0.5 2,-0.0 -2,-0.2 -0.894 47.7-164.1-105.7 134.1 35.1 6.3 11.1 45 45 B L + 0 0 63 -2,-0.4 2,-0.3 -6,-0.1 -9,-0.1 -0.974 21.0 158.7-113.9 120.2 33.7 7.0 7.6 46 46 B V - 0 0 60 -2,-0.5 -8,-0.1 -11,-0.2 -32,-0.1 -0.972 45.3-114.2-139.3 122.5 34.9 4.6 4.9 47 47 B S - 0 0 32 -2,-0.3 40,-2.9 39,-0.1 41,-0.5 -0.417 40.5-138.1 -54.9 132.0 33.1 3.9 1.6 48 48 B L B -K 86 0D 3 38,-0.3 2,-1.2 39,-0.2 38,-0.3 -0.592 23.2 -87.1-102.1 159.4 32.0 0.2 1.8 49 49 B S > + 0 0 0 36,-2.8 4,-1.1 -2,-0.2 36,-0.2 -0.487 37.3 173.4 -79.1 96.3 32.2 -2.4 -0.9 50 50 B A H > S+ 0 0 0 -2,-1.2 4,-2.4 1,-0.2 3,-0.2 0.859 86.5 59.6 -58.7 -33.7 29.1 -2.4 -3.1 51 51 B Q H > S+ 0 0 0 39,-0.4 4,-3.1 1,-0.2 5,-0.3 0.910 96.3 58.9 -64.8 -40.9 31.0 -4.9 -5.2 52 52 B N H > S+ 0 0 0 38,-0.4 4,-1.8 2,-0.2 5,-0.4 0.890 109.7 44.4 -50.7 -42.1 31.2 -7.3 -2.3 53 53 B L H X S+ 0 0 0 -4,-1.1 4,-2.4 -3,-0.2 -2,-0.2 0.955 112.8 50.2 -70.3 -47.3 27.4 -7.3 -2.2 54 54 B V H < S+ 0 0 1 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.904 120.1 37.1 -54.3 -46.1 27.0 -7.7 -6.0 55 55 B D H < S+ 0 0 9 -4,-3.1 44,-0.3 -5,-0.2 -1,-0.2 0.770 131.7 23.2 -80.8 -29.8 29.5 -10.6 -6.0 56 56 B b H < S+ 0 0 12 -4,-1.8 2,-1.5 -5,-0.3 -3,-0.2 0.733 104.5 70.7-116.9 -31.5 28.6 -12.4 -2.7 57 57 B S S < S+ 0 0 0 -4,-2.4 8,-0.4 -5,-0.4 -1,-0.2 -0.694 80.6 126.9 -88.8 80.2 25.0 -11.5 -1.7 58 58 B T > > - 0 0 37 -2,-1.5 5,-2.1 -3,-0.1 3,-2.0 0.301 62.5 -9.2-115.4-128.7 23.5 -13.5 -4.5 59 59 B E G > 5S+ 0 0 160 1,-0.3 3,-2.0 3,-0.2 -2,-0.1 0.826 125.6 55.5 -48.2 -48.7 21.0 -16.3 -5.1 60 60 B K G 3 5S+ 0 0 165 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.742 111.8 44.8 -58.2 -27.1 20.4 -17.1 -1.4 61 61 B Y G < 5S- 0 0 27 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.297 117.9-110.2-101.7 6.4 19.5 -13.5 -0.7 62 62 B G T < 5S+ 0 0 32 -3,-2.0 2,-0.3 -4,-0.4 -3,-0.2 0.629 75.4 135.4 77.0 13.8 17.3 -13.2 -3.8 63 63 B N < - 0 0 2 -5,-2.1 -1,-0.3 6,-0.1 6,-0.3 -0.681 42.1-166.4-103.6 150.9 19.8 -10.9 -5.4 64 64 B K > - 0 0 120 4,-3.3 3,-2.9 1,-0.3 5,-0.1 -0.193 30.9-132.4-130.9 35.9 21.0 -11.0 -9.0 65 65 B G T > S+ 0 0 1 -8,-0.4 3,-1.8 1,-0.3 -1,-0.3 -0.213 89.7 9.2 61.7-126.5 24.0 -8.7 -9.0 66 66 B a T 3 S+ 0 0 9 1,-0.3 -43,-2.4 -3,-0.1 -1,-0.3 0.543 127.6 64.9 -67.4 -6.4 23.9 -6.3 -11.9 67 67 B N B < S-j 23 0C 126 -3,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.309 117.7 -83.7 -98.8 9.0 20.4 -7.4 -12.5 68 68 B G < - 0 0 0 -3,-1.8 -4,-3.3 -45,-0.6 -1,-0.3 -0.281 48.0-177.8 116.6 167.7 19.0 -6.1 -9.2 69 69 B G - 0 0 0 368,-1.1 2,-0.4 -6,-0.3 -6,-0.1 -0.923 27.8 -86.0-176.7-170.2 18.6 -6.9 -5.6 70 70 B F > - 0 0 56 -2,-0.3 4,-1.3 -9,-0.2 5,-0.1 -0.956 13.9-144.5-127.8 140.5 17.3 -5.9 -2.2 71 71 B M H > S+ 0 0 2 -2,-0.4 4,-2.3 2,-0.2 5,-0.2 0.901 100.9 55.0 -70.9 -42.3 18.8 -3.8 0.5 72 72 B T H > S+ 0 0 23 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 110.8 43.9 -59.4 -44.1 17.3 -5.9 3.3 73 73 B T H > S+ 0 0 32 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.764 108.7 57.9 -77.9 -24.2 18.8 -9.1 2.1 74 74 B A H X S+ 0 0 0 -4,-1.3 4,-1.9 2,-0.2 -2,-0.2 0.902 106.9 49.3 -61.3 -47.7 22.1 -7.3 1.4 75 75 B F H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.906 109.7 52.2 -55.3 -44.2 22.1 -6.4 5.1 76 76 B Q H X S+ 0 0 63 -4,-1.9 4,-3.5 1,-0.2 5,-0.2 0.916 106.3 52.4 -62.2 -44.3 21.3 -10.1 5.9 77 77 B Y H X S+ 0 0 10 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.932 110.1 49.0 -53.5 -44.1 24.3 -11.2 3.8 78 78 B I H X>S+ 0 0 0 -4,-1.9 5,-1.6 2,-0.2 4,-0.7 0.920 113.2 47.5 -66.2 -41.2 26.5 -8.8 5.8 79 79 B I H ><5S+ 0 0 37 -4,-2.7 3,-1.3 2,-0.2 -2,-0.2 0.986 115.7 43.6 -57.2 -61.2 25.0 -10.2 9.1 80 80 B D H 3<5S+ 0 0 60 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.869 116.3 46.8 -50.1 -46.8 25.5 -13.8 8.0 81 81 B N H 3<5S- 0 0 50 -4,-3.0 -1,-0.3 -5,-0.2 -2,-0.2 0.486 103.2-131.8 -77.0 -11.5 29.1 -13.2 6.6 82 82 B K T <<5S+ 0 0 148 -3,-1.3 2,-0.2 -4,-0.7 -3,-0.2 0.824 73.6 19.8 59.0 36.1 30.1 -11.2 9.7 83 83 B G < - 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