==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 10-DEC-09 3L0R . COMPND 2 MOLECULE: CYSTATIN-2; . SOURCE 2 ORGANISM_SCIENTIFIC: ORNITHODOROS MOUBATA; . AUTHOR P.REZACOVA,J.BRYNDA,J.F.ANDERSEN,J.SALAT,Z.KOVAROVA,M.MARES . 216 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12007.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 38.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 10.6 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+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 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 0 2 0 0 0 1 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 3 A I 0 0 74 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 115.5 -2.7 17.9 -25.2 2 4 A P - 0 0 92 0, 0.0 44,-0.4 0, 0.0 0, 0.0 -0.373 360.0-143.4 -64.0 148.1 -3.3 21.3 -26.8 3 5 A G + 0 0 26 42,-0.1 0, 0.0 -2,-0.1 0, 0.0 0.569 68.6 96.9 -84.0 -11.2 -6.4 23.3 -25.8 4 6 A G S S- 0 0 42 1,-0.1 42,-0.5 41,-0.1 2,-0.4 0.088 83.7 -84.3 -75.8-177.1 -7.0 24.7 -29.3 5 7 A W - 0 0 86 40,-0.1 2,-0.6 38,-0.1 40,-0.2 -0.749 36.5-151.7 -87.8 134.0 -9.2 23.8 -32.2 6 8 A T E -A 44 0A 72 38,-3.3 38,-2.3 -2,-0.4 2,-0.2 -0.929 14.3-131.3-109.5 120.4 -7.8 21.1 -34.6 7 9 A R E -A 43 0A 156 -2,-0.6 36,-0.3 36,-0.2 2,-0.2 -0.514 28.8-165.2 -72.9 133.4 -9.0 21.3 -38.2 8 10 A Q E -A 42 0A 52 34,-3.0 34,-0.6 -2,-0.2 -1,-0.0 -0.669 34.4 -89.4-111.9 164.3 -10.1 17.9 -39.6 9 11 A D > - 0 0 83 -2,-0.2 3,-1.2 1,-0.1 32,-0.1 -0.696 40.1-153.4 -68.8 114.8 -10.9 16.4 -43.0 10 12 A P T 3 S+ 0 0 32 0, 0.0 -1,-0.1 0, 0.0 31,-0.1 0.553 81.6 73.3 -77.3 -5.9 -14.6 17.3 -43.2 11 13 A T T 3 + 0 0 113 29,-0.1 2,-0.1 4,-0.1 5,-0.1 0.420 66.9 122.8 -89.2 1.0 -15.5 14.4 -45.6 12 14 A E X> - 0 0 65 -3,-1.2 4,-1.1 1,-0.1 3,-1.1 -0.436 67.3-130.2 -67.1 135.9 -15.3 11.8 -42.8 13 15 A A H 3> S+ 0 0 75 1,-0.2 4,-2.5 2,-0.2 3,-0.5 0.846 103.8 61.5 -52.3 -44.0 -18.5 9.8 -42.2 14 16 A R H 3> S+ 0 0 115 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.817 103.3 51.5 -56.1 -32.1 -18.5 10.4 -38.4 15 17 A F H <> S+ 0 0 0 -3,-1.1 4,-2.0 2,-0.2 -1,-0.3 0.839 107.9 50.4 -78.3 -30.9 -18.8 14.2 -39.0 16 18 A L H X S+ 0 0 75 -4,-1.1 4,-2.3 -3,-0.5 -2,-0.2 0.913 109.6 52.5 -68.6 -42.5 -21.8 13.7 -41.4 17 19 A E H X S+ 0 0 145 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.911 111.4 45.9 -54.5 -46.2 -23.4 11.6 -38.7 18 20 A L H X S+ 0 0 15 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.858 108.7 56.2 -68.2 -36.9 -22.9 14.3 -36.2 19 21 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.908 108.7 47.0 -62.4 -43.1 -24.1 17.0 -38.6 20 22 A H H X S+ 0 0 25 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.899 109.8 53.9 -64.6 -41.9 -27.4 15.1 -39.0 21 23 A F H < S+ 0 0 68 -4,-1.9 4,-0.4 1,-0.2 -2,-0.2 0.930 113.4 42.2 -56.1 -47.1 -27.7 14.7 -35.3 22 24 A A H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.866 118.6 44.3 -71.3 -36.7 -27.3 18.4 -34.7 23 25 A T H >< S+ 0 0 0 -4,-2.3 3,-2.1 1,-0.2 11,-0.4 0.903 107.8 55.4 -76.5 -43.5 -29.6 19.4 -37.6 24 26 A S T 3< S+ 0 0 27 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.667 103.2 61.9 -60.0 -14.9 -32.4 16.9 -37.0 25 27 A S T 3 S+ 0 0 57 -4,-0.4 2,-1.1 -5,-0.2 -1,-0.3 0.518 78.5 90.0 -96.6 -7.4 -32.5 18.4 -33.6 26 28 A Q < + 0 0 46 -3,-2.1 8,-0.4 1,-0.2 -1,-0.1 -0.746 45.0 139.8 -95.5 89.8 -33.5 22.0 -34.7 27 29 A T > + 0 0 64 -2,-1.1 3,-1.1 6,-0.1 -1,-0.2 0.490 21.2 120.8-117.7 -8.1 -37.2 21.7 -34.7 28 30 A E T 3 S- 0 0 174 1,-0.2 3,-0.1 -3,-0.2 -2,-0.0 -0.407 86.5 -3.2 -65.6 129.0 -38.5 25.1 -33.3 29 31 A G T 3 S+ 0 0 88 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.744 106.0 112.5 64.3 30.7 -40.8 27.1 -35.6 30 32 A R < - 0 0 90 -3,-1.1 -1,-0.2 1,-0.1 3,-0.1 -0.972 56.9-155.8-132.3 149.2 -40.7 24.7 -38.6 31 33 A E S S+ 0 0 113 -2,-0.3 34,-2.1 1,-0.1 2,-0.3 0.796 86.2 39.6 -83.8 -34.7 -43.1 22.4 -40.3 32 34 A F E S- B 0 64A 45 32,-0.3 32,-0.2 34,-0.1 2,-0.1 -0.841 86.7-106.4-119.9 150.7 -40.2 20.2 -41.7 33 35 A Y E - 0 0 23 30,-2.6 28,-3.0 -2,-0.3 2,-0.3 -0.481 34.1-132.6 -61.8 140.0 -37.0 18.8 -40.5 34 36 A D E - B 0 60A 19 -11,-0.4 2,-0.3 -8,-0.4 -8,-0.1 -0.645 28.2-161.1 -82.3 156.6 -34.0 20.6 -42.0 35 37 A T E - B 0 59A 2 24,-2.8 24,-2.0 -2,-0.3 2,-0.4 -0.879 20.6 -92.1-135.6 172.0 -31.3 18.2 -43.3 36 38 A V E + B 0 58A 12 -2,-0.3 22,-0.2 22,-0.2 3,-0.1 -0.704 31.5 170.1 -88.7 131.1 -27.7 18.2 -44.2 37 39 A V E S- 0 0 44 20,-3.1 2,-0.3 -2,-0.4 21,-0.2 0.768 71.3 -4.1 -98.6 -46.6 -26.6 18.9 -47.8 38 40 A T E - B 0 57A 48 19,-1.5 19,-2.8 -19,-0.0 2,-0.6 -0.998 50.4-137.5-152.7 148.8 -22.9 19.2 -47.1 39 41 A V E + B 0 56A 20 -2,-0.3 17,-0.2 17,-0.2 3,-0.1 -0.952 28.4 173.1-104.1 107.9 -20.2 19.3 -44.4 40 42 A K E + 0 0 89 15,-2.2 2,-0.3 -2,-0.6 16,-0.2 0.855 59.8 6.9 -85.9 -39.4 -17.8 22.1 -45.4 41 43 A E E - B 0 55A 61 14,-1.9 14,-2.7 -31,-0.1 2,-0.4 -0.999 56.7-165.4-153.2 142.7 -15.5 22.3 -42.5 42 44 A V E +AB 8 54A 0 -34,-0.6 -34,-3.0 -2,-0.3 2,-0.4 -0.998 7.2 175.1-137.3 134.2 -14.7 20.5 -39.2 43 45 A E E -AB 7 53A 31 10,-1.7 10,-3.4 -2,-0.4 2,-0.3 -0.999 11.8-159.7-136.7 137.5 -12.7 21.4 -36.1 44 46 A T E -AB 6 52A 12 -38,-2.3 -38,-3.3 -2,-0.4 2,-0.4 -0.871 3.0-165.9-119.6 151.5 -12.3 19.4 -32.9 45 47 A Q E - B 0 51A 39 6,-2.0 6,-3.1 -2,-0.3 2,-0.7 -0.994 18.8-133.2-139.8 129.0 -11.3 20.5 -29.4 46 48 A V E + B 0 50A 27 -42,-0.5 4,-0.2 -44,-0.4 167,-0.1 -0.753 46.3 137.9 -85.5 114.7 -10.3 18.2 -26.5 47 49 A V S S- 0 0 37 2,-2.4 168,-2.7 -2,-0.7 2,-2.2 -0.263 81.0 -41.9-124.8-146.6 -12.1 19.2 -23.3 48 50 A A S S- 0 0 1 166,-0.2 2,-0.3 -2,-0.1 166,-0.1 -0.429 138.3 -12.7 -80.9 67.2 -13.6 16.9 -20.6 49 51 A G S S- 0 0 1 -2,-2.2 -2,-2.4 166,-0.3 166,-0.5 -0.924 111.0 -57.4 125.3-158.8 -14.9 15.1 -23.7 50 52 A M E -BC 46 92A 27 42,-2.2 42,-2.7 -2,-0.3 2,-0.4 -0.983 32.2-149.8-129.9 135.5 -14.8 16.4 -27.3 51 53 A N E -BC 45 91A 19 -6,-3.1 -6,-2.0 -2,-0.4 2,-0.5 -0.892 12.6-161.8 -97.8 134.0 -16.2 19.5 -29.0 52 54 A Y E -BC 44 90A 23 38,-2.8 38,-2.5 -2,-0.4 2,-0.6 -0.986 1.8-165.9-116.7 120.0 -17.1 19.2 -32.7 53 55 A K E -BC 43 89A 53 -10,-3.4 -10,-1.7 -2,-0.5 2,-0.5 -0.927 12.6-174.0-105.7 108.0 -17.4 22.4 -34.6 54 56 A L E -BC 42 88A 0 34,-3.4 34,-3.2 -2,-0.6 2,-0.7 -0.907 18.5-161.2-112.2 122.5 -19.2 21.7 -38.0 55 57 A T E +BC 41 87A 21 -14,-2.7 -15,-2.2 -2,-0.5 -14,-1.9 -0.916 34.8 165.5 -95.9 115.7 -19.7 24.3 -40.7 56 58 A I E -BC 39 86A 0 30,-2.7 30,-2.9 -2,-0.7 2,-0.5 -0.899 40.0-124.9-134.1 156.1 -22.4 22.7 -42.8 57 59 A E E -BC 38 85A 34 -19,-2.8 -20,-3.1 -2,-0.3 -19,-1.5 -0.932 33.1-168.6-102.4 130.6 -24.9 23.5 -45.5 58 60 A I E -BC 36 84A 8 26,-3.6 26,-2.2 -2,-0.5 -22,-0.2 -0.781 11.7-179.6-118.9 163.3 -28.5 22.8 -44.7 59 61 A S E -B 35 0A 1 -24,-2.0 -24,-2.8 -2,-0.3 24,-0.1 -0.971 40.2 -90.4-158.9 141.9 -31.8 22.6 -46.6 60 62 A P E -B 34 0A 56 0, 0.0 18,-3.0 0, 0.0 19,-0.6 -0.384 47.3-143.0 -58.4 135.4 -35.4 21.9 -45.7 61 63 A S E -E 77 0B 0 -28,-3.0 14,-0.1 16,-0.3 15,-0.1 -0.336 21.8-111.2 -94.0 174.3 -36.2 18.1 -46.0 62 64 A V E S+ 0 0 76 14,-1.9 2,-0.6 12,-0.2 13,-0.1 0.549 86.9 103.5 -79.3 -8.8 -39.3 16.2 -47.1 63 65 A a E - 0 0 9 13,-0.3 -30,-2.6 -30,-0.2 2,-0.4 -0.673 65.1-143.9 -86.9 119.2 -39.9 15.0 -43.6 64 66 A K E >> -B 32 0A 66 -2,-0.6 3,-1.8 -32,-0.2 4,-1.5 -0.659 25.4-114.4 -82.7 126.2 -42.7 16.7 -41.6 65 67 A I B 34 S+f 68 0C 44 -34,-2.1 4,-0.1 -2,-0.4 -1,-0.1 -0.319 99.2 14.4 -60.5 134.9 -41.9 17.1 -38.0 66 68 A G T 34 S+ 0 0 79 2,-0.6 -1,-0.3 1,-0.1 3,-0.1 0.325 116.7 75.4 81.6 -8.8 -44.2 15.1 -35.6 67 69 A E T <4 S+ 0 0 143 -3,-1.8 2,-0.3 1,-0.3 -2,-0.2 0.736 106.6 10.5 -99.6 -36.4 -45.4 13.0 -38.6 68 70 A V B < S-f 65 0C 71 -4,-1.5 -2,-0.6 3,-0.0 -1,-0.3 -0.936 79.1-104.1-137.4 161.9 -42.2 10.9 -39.0 69 71 A Q - 0 0 171 -2,-0.3 2,-0.3 -4,-0.1 -5,-0.1 -0.676 48.8-104.0 -81.4 142.8 -39.0 10.1 -37.1 70 72 A Y + 0 0 38 -2,-0.3 2,-0.3 -46,-0.1 -1,-0.1 -0.509 45.6 166.6 -68.0 131.1 -35.9 11.8 -38.6 71 73 A S > - 0 0 43 -2,-0.3 4,-2.6 1,-0.1 -8,-0.1 -0.990 39.7-135.2-140.0 146.1 -33.5 9.8 -40.6 72 74 A A T 4 S+ 0 0 49 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.855 108.3 49.2 -56.8 -36.8 -30.6 10.9 -42.9 73 75 A E T 4 S+ 0 0 160 1,-0.1 3,-0.2 -3,-0.1 -1,-0.2 0.847 118.5 34.5 -75.6 -38.4 -31.7 8.4 -45.5 74 76 A Q T 4 S+ 0 0 122 1,-0.2 2,-1.9 2,-0.0 -2,-0.2 0.901 107.1 67.1 -86.3 -43.5 -35.4 9.2 -45.6 75 77 A a < + 0 0 0 -4,-2.6 -1,-0.2 -14,-0.1 3,-0.1 -0.461 66.9 164.5 -88.9 67.8 -35.3 13.0 -45.0 76 78 A V - 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