==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 17-FEB-11 3QRD . COMPND 2 MOLECULE: CYSTATIN-C; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.ORLIKOWSKA,D.BOREK,Z.OTWINOWSKI,P.SKOWRON,A.SZYMANSKA . 434 5 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25512.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 311 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 180 41.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 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 . 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 . 42 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 4 4 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 10 A V 0 0 175 0, 0.0 46,-0.0 0, 0.0 45,-0.0 0.000 360.0 360.0 360.0 125.4 27.9 -19.1 -26.8 2 11 A G - 0 0 24 1,-0.4 45,-2.0 45,-0.1 3,-0.3 0.540 360.0-155.4 -99.5 -16.0 31.4 -19.7 -25.5 3 12 A G - 0 0 24 1,-0.3 -1,-0.4 43,-0.3 43,-0.2 -0.981 48.4-118.4 143.2-152.4 32.5 -16.1 -26.2 4 13 A P + 0 0 64 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 0.422 68.4 157.1 -69.9 130.5 34.6 -14.1 -26.7 5 14 A M E -A 45 0A 82 40,-3.0 40,-3.2 -3,-0.3 2,-0.2 -0.866 50.2 -90.2-121.4 152.6 33.4 -12.5 -23.5 6 15 A D E -A 44 0A 108 -2,-0.3 2,-0.4 38,-0.3 38,-0.3 -0.438 42.0-155.8 -61.4 133.8 35.3 -10.3 -21.1 7 16 A A - 0 0 8 36,-2.3 36,-0.2 -2,-0.2 2,-0.1 -0.929 25.2-102.0-117.1 137.8 37.1 -12.2 -18.4 8 17 A S > - 0 0 51 -2,-0.4 3,-1.4 1,-0.1 6,-0.3 -0.387 17.4-141.8 -55.3 129.7 38.0 -10.8 -15.1 9 18 A V T 3 S+ 0 0 74 1,-0.3 -1,-0.1 -2,-0.1 6,-0.1 0.599 102.9 67.0 -69.3 -9.6 41.7 -9.8 -14.8 10 19 A E T 3 S+ 0 0 148 4,-0.1 -1,-0.3 5,-0.0 -2,-0.0 0.685 77.5 105.4 -80.2 -21.9 41.4 -11.1 -11.3 11 20 A E S <> S- 0 0 68 -3,-1.4 4,-2.2 1,-0.1 5,-0.1 -0.312 74.7-132.6 -62.2 141.8 41.0 -14.7 -12.6 12 21 A E H > S+ 0 0 126 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.899 106.4 55.7 -64.6 -40.9 44.0 -17.0 -12.2 13 22 A G H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.886 108.3 47.6 -55.6 -44.7 43.7 -18.2 -15.9 14 23 A V H > S+ 0 0 4 -6,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.962 113.0 48.9 -61.9 -50.7 43.9 -14.6 -17.1 15 24 A R H X S+ 0 0 139 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.868 113.3 46.7 -53.0 -43.6 46.9 -13.9 -14.9 16 25 A R H X S+ 0 0 110 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.893 109.8 53.1 -68.7 -40.9 48.7 -17.1 -16.1 17 26 A A H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -2,-0.2 0.907 110.7 49.0 -59.1 -43.9 47.9 -16.3 -19.8 18 27 A L H X S+ 0 0 24 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.929 109.9 48.7 -61.8 -52.3 49.5 -12.9 -19.2 19 28 A D H X S+ 0 0 59 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.876 115.3 47.3 -54.4 -40.7 52.6 -14.3 -17.6 20 29 A F H X S+ 0 0 21 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.974 112.9 46.2 -64.4 -57.2 52.9 -16.7 -20.5 21 30 A A H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.3 -2,-0.2 0.897 114.0 47.5 -56.0 -47.6 52.4 -14.2 -23.2 22 31 A V H X S+ 0 0 7 -4,-2.7 4,-2.4 2,-0.2 -1,-0.3 0.830 112.5 51.6 -61.9 -36.0 54.8 -11.7 -21.7 23 32 A G H X S+ 0 0 0 -4,-1.6 4,-3.0 -5,-0.3 -2,-0.2 0.956 110.7 47.2 -61.6 -51.7 57.3 -14.6 -21.3 24 33 A E H X S+ 0 0 39 -4,-3.1 4,-2.2 2,-0.2 -2,-0.2 0.880 111.7 51.9 -56.9 -43.3 56.9 -15.5 -25.0 25 34 A Y H X S+ 0 0 52 -4,-2.8 4,-1.7 -5,-0.2 3,-0.2 0.972 113.8 41.9 -54.6 -59.4 57.3 -11.9 -25.9 26 35 A N H < S+ 0 0 5 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.856 112.3 56.5 -53.7 -41.1 60.5 -11.6 -23.9 27 36 A K H < S+ 0 0 48 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.866 114.7 37.1 -63.6 -40.1 61.6 -15.0 -25.2 28 37 A A H < S+ 0 0 80 -4,-2.2 -1,-0.2 -3,-0.2 -2,-0.2 0.663 99.4 98.8 -87.1 -17.8 61.3 -14.0 -28.8 29 38 A S < - 0 0 41 -4,-1.7 -3,-0.0 -5,-0.2 -4,-0.0 -0.105 62.0-148.3 -67.7 168.2 62.6 -10.4 -28.3 30 39 A N + 0 0 157 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.596 66.1 99.0-110.8 -18.1 66.1 -9.2 -29.0 31 40 A D - 0 0 74 1,-0.1 -2,-0.1 2,-0.1 0, 0.0 -0.436 68.4-138.7 -76.1 145.9 66.5 -6.5 -26.3 32 41 A M S S+ 0 0 97 -2,-0.1 144,-1.4 2,-0.1 2,-0.4 0.411 75.1 89.4 -96.0 1.3 68.4 -7.5 -23.2 33 42 A Y E S- B 0 175A 90 142,-0.2 2,-0.3 143,-0.1 142,-0.3 -0.792 83.5-114.1 -91.4 141.3 66.1 -5.7 -20.6 34 43 A H E - 0 0 6 140,-2.2 138,-2.6 -2,-0.4 2,-0.3 -0.578 29.7-156.1 -72.2 132.4 63.2 -7.7 -19.3 35 44 A S E + B 0 171A 10 -2,-0.3 2,-0.3 136,-0.2 136,-0.2 -0.872 15.4 177.8-106.7 146.1 59.8 -6.2 -20.3 36 45 A R E - B 0 170A 56 134,-2.1 134,-2.6 -2,-0.3 -17,-0.0 -0.957 37.2 -67.0-146.1 169.8 56.6 -6.7 -18.3 37 46 A A E + B 0 169A 26 -2,-0.3 132,-0.3 132,-0.2 3,-0.1 -0.206 37.2 174.3 -59.3 128.1 52.9 -5.9 -18.2 38 47 A L E S- 0 0 74 130,-3.5 2,-0.3 1,-0.3 131,-0.2 0.768 73.5 -9.7 -97.2 -40.2 52.1 -2.2 -17.5 39 48 A Q E - B 0 168A 115 129,-1.4 129,-2.5 0, 0.0 2,-0.5 -0.843 56.0-141.1-163.2 114.0 48.3 -2.3 -17.9 40 49 A V E - B 0 167A 28 -2,-0.3 127,-0.3 127,-0.2 3,-0.1 -0.746 23.5-176.3 -68.9 124.2 46.0 -5.0 -19.2 41 50 A V E + 0 0 76 125,-3.1 2,-0.3 -2,-0.5 126,-0.2 0.746 65.7 7.8 -99.4 -27.7 43.5 -2.9 -21.2 42 51 A R E - B 0 166A 121 124,-1.6 124,-3.1 2,-0.0 2,-0.4 -0.943 60.9-173.0-153.9 135.1 41.2 -5.6 -22.3 43 52 A A E + B 0 165A 6 -2,-0.3 -36,-2.3 122,-0.2 2,-0.3 -0.996 13.6 170.5-134.5 123.0 41.0 -9.3 -21.4 44 53 A R E -AB 6 164A 62 120,-2.7 120,-3.0 -2,-0.4 2,-0.3 -0.954 12.3-163.3-131.7 152.4 38.6 -11.7 -23.1 45 54 A K E -AB 5 163A 42 -40,-3.2 -40,-3.0 -2,-0.3 2,-0.4 -0.959 6.1-164.9-136.3 152.7 38.0 -15.5 -23.1 46 55 A Q E - B 0 162A 63 116,-1.7 116,-2.3 -2,-0.3 2,-0.4 -0.971 23.7-131.2-138.0 117.2 36.2 -18.0 -25.4 47 56 A I E - B 0 161A 75 -45,-2.0 2,-0.7 -2,-0.4 114,-0.2 -0.568 17.0-156.6 -72.2 122.4 35.4 -21.5 -24.2 48 57 A V E + B 0 160A 27 112,-2.8 112,-2.8 -2,-0.4 2,-0.4 -0.924 27.8 156.4 -98.6 111.2 36.5 -24.0 -26.8 49 58 A A E + B 0 159A 29 -2,-0.7 2,-0.3 110,-0.2 110,-0.2 -0.966 15.7 96.4-142.0 129.2 34.5 -27.2 -26.3 50 59 A G E - B 0 158A 5 108,-2.6 108,-2.4 -2,-0.4 2,-0.4 -0.902 59.6 -85.5-174.4-161.9 33.7 -29.9 -28.8 51 60 A V E -CB 94 157A 20 43,-2.7 43,-3.4 -2,-0.3 2,-0.5 -0.997 20.4-145.1-137.0 127.5 34.6 -33.3 -30.2 52 61 A N E -CB 93 156A 21 104,-3.2 104,-2.2 -2,-0.4 2,-0.5 -0.823 20.4-158.1 -85.1 126.8 37.0 -34.2 -32.9 53 62 A Y E -CB 92 155A 14 39,-3.0 39,-2.5 -2,-0.5 2,-0.6 -0.955 5.6-163.5-112.1 123.3 35.7 -37.2 -34.9 54 63 A F E +CB 91 154A 24 100,-3.0 100,-2.5 -2,-0.5 2,-0.5 -0.929 16.1 176.5-108.2 108.1 38.2 -39.3 -36.9 55 64 A L E -CB 90 153A 0 35,-2.3 35,-3.1 -2,-0.6 2,-0.6 -0.956 21.5-162.6-116.7 123.1 36.4 -41.5 -39.5 56 65 A D E -CB 89 152A 23 96,-2.4 95,-3.2 -2,-0.5 96,-1.5 -0.953 30.5-178.8 -95.9 121.3 38.0 -43.8 -42.0 57 66 A V E -CB 88 150A 0 31,-2.8 31,-2.8 -2,-0.6 2,-0.6 -0.946 34.4-139.6-128.8 139.4 35.2 -44.4 -44.6 58 67 A E E -CB 87 149A 44 91,-2.8 90,-4.0 -2,-0.4 91,-1.2 -0.905 29.4-159.4 -92.8 118.5 34.7 -46.4 -47.8 59 68 A V E -CB 86 147A 1 27,-2.9 27,-2.4 -2,-0.6 2,-0.4 -0.833 6.5-163.8-102.4 133.0 32.6 -44.1 -50.1 60 69 A G E -CB 85 146A 2 86,-3.3 86,-2.6 -2,-0.4 2,-0.4 -0.908 21.6-116.1-120.8 147.7 30.7 -45.6 -53.0 61 70 A R E - B 0 145A 29 23,-1.9 16,-2.0 -2,-0.4 84,-0.2 -0.649 32.4-155.4 -79.4 127.7 29.1 -44.2 -56.1 62 71 A T E -H 76 0B 0 82,-3.1 14,-0.3 -2,-0.4 82,-0.1 -0.582 25.7-118.7 -99.8 168.3 25.3 -44.5 -56.2 63 72 A T E S+ 0 0 63 12,-2.0 2,-0.2 -2,-0.2 13,-0.1 0.540 89.1 93.1 -82.0 -9.9 23.0 -44.6 -59.2 64 73 A a E S- 0 0 7 11,-0.3 80,-3.2 80,-0.2 -2,-0.2 -0.523 75.9-127.8 -79.7 149.8 21.2 -41.4 -58.0 65 74 A T E > - B 0 143A 35 78,-0.3 3,-1.4 -2,-0.2 78,-0.3 -0.598 23.4-111.8 -92.1 162.9 22.4 -38.0 -59.3 66 75 A K T 3 S+ 0 0 58 76,-2.1 77,-0.1 1,-0.2 -1,-0.1 0.772 116.4 51.9 -64.0 -26.1 23.3 -35.2 -56.9 67 76 A T T 3 S+ 0 0 128 75,-0.3 -1,-0.2 3,-0.0 76,-0.1 0.312 80.5 126.2 -95.6 5.7 20.2 -33.2 -58.0 68 77 A Q < - 0 0 78 -3,-1.4 3,-0.1 1,-0.1 -4,-0.0 -0.378 67.0-123.6 -71.0 145.4 17.6 -35.9 -57.6 69 78 A P S S+ 0 0 142 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.869 95.5 31.2 -52.6 -45.4 14.5 -35.2 -55.5 70 79 A N + 0 0 91 1,-0.1 3,-0.2 3,-0.1 -2,-0.0 -0.975 51.4 177.2-129.9 122.4 15.1 -38.1 -53.0 71 80 A L + 0 0 60 -2,-0.4 3,-0.3 1,-0.2 -1,-0.1 -0.014 61.9 94.7-111.9 27.7 18.4 -39.6 -51.9 72 81 A D S S+ 0 0 142 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.772 86.4 44.8 -77.3 -35.1 17.0 -42.2 -49.4 73 82 A N S S+ 0 0 141 -3,-0.2 -1,-0.2 2,-0.0 -3,-0.1 -0.506 74.0 141.8-119.4 62.9 16.9 -45.1 -51.9 74 83 A a - 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