==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-MAY-07 2PSY . COMPND 2 MOLECULE: KALLIKREIN-5; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.DEBELA,W.BODE,P.GOETTIG . 230 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10802.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 57.4 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 . 72 31.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 . 1 0.4 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 . 12 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 5.7 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+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 1 0 1 0 0 0 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 . 4 2 1 6 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 0 1 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 16 A I > 0 0 0 0, 0.0 3,-0.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 117.7 11.4 -0.7 9.0 2 17 A I B 3 -A 173 0A 15 171,-3.1 171,-1.2 1,-0.2 126,-0.1 -0.762 360.0 -5.6 -90.3 125.2 9.0 1.9 7.5 3 18 A N T 3 S+ 0 0 105 124,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.836 98.3 131.4 63.9 38.5 10.5 4.1 4.7 4 19 A G < - 0 0 25 -3,-0.6 2,-0.3 137,-0.1 137,-0.2 -0.194 50.1-121.8 -99.6-162.8 14.0 2.8 5.0 5 20 A S E -B 140 0B 76 135,-2.2 135,-3.1 -2,-0.1 3,-0.1 -0.950 36.9 -77.8-140.7 159.4 16.3 1.7 2.2 6 21 A D E -B 139 0B 98 -2,-0.3 133,-0.2 133,-0.2 132,-0.1 -0.376 56.6-116.4 -58.1 130.9 18.1 -1.5 1.4 7 22 A a - 0 0 3 131,-2.6 2,-0.1 48,-0.1 -1,-0.1 -0.281 29.8-102.3 -65.5 155.3 21.2 -1.6 3.6 8 23 A D > - 0 0 119 1,-0.1 3,-1.1 -3,-0.1 4,-0.2 -0.488 48.8 -98.9 -72.4 153.1 24.6 -1.6 2.0 9 24 A M T 3 S+ 0 0 108 1,-0.2 -1,-0.1 2,-0.1 93,-0.0 -0.506 104.6 15.3 -75.4 146.1 26.1 -5.1 1.9 10 25 A H T 3 S+ 0 0 121 -2,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.492 95.9 104.5 72.0 3.7 28.6 -5.8 4.6 11 26 A T S < S+ 0 0 57 -3,-1.1 -2,-0.1 1,-0.2 3,-0.1 0.587 81.6 42.0 -92.0 -9.1 27.6 -2.8 6.7 12 27 A Q > + 0 0 26 -4,-0.2 3,-1.2 1,-0.1 -1,-0.2 -0.524 62.1 151.7-131.5 64.8 25.6 -4.7 9.4 13 28 A P T 3 S+ 0 0 9 0, 0.0 91,-1.8 0, 0.0 40,-0.3 0.599 74.7 56.7 -71.2 -9.2 27.8 -7.8 10.1 14 29 A W T 3 S+ 0 0 34 89,-0.2 17,-3.0 -3,-0.1 2,-0.1 0.512 80.2 112.3 -97.5 -8.2 26.4 -7.9 13.6 15 30 A Q E < -K 30 0C 6 -3,-1.2 38,-0.6 15,-0.2 2,-0.3 -0.450 46.7-175.9 -68.3 137.2 22.8 -8.1 12.5 16 31 A A E -KL 29 52C 0 13,-2.3 13,-1.5 -2,-0.1 2,-0.4 -0.872 17.1-146.6-131.0 163.7 21.1 -11.4 13.2 17 32 A A E -KL 28 51C 0 34,-1.6 34,-2.5 -2,-0.3 2,-0.5 -0.988 10.3-143.2-132.5 140.2 17.7 -13.0 12.5 18 33 A L E -KL 27 50C 0 9,-2.7 8,-2.1 -2,-0.4 9,-0.9 -0.921 23.6-173.9-106.1 126.2 15.9 -15.5 14.8 19 34 A L E -KL 25 49C 2 30,-2.8 30,-3.4 -2,-0.5 6,-0.2 -0.926 21.6-165.0-125.2 147.9 13.9 -18.3 13.0 20 35 A L - 0 0 57 4,-1.4 3,-0.2 -2,-0.3 28,-0.1 -0.403 61.9 -38.4-130.5 62.6 11.5 -21.0 14.1 21 36 A R S S+ 0 0 141 1,-0.7 2,-0.3 -2,-0.1 -1,-0.1 0.826 122.0 16.7 44.4 124.2 11.1 -23.6 11.3 22 37 A P S S- 0 0 109 0, 0.0 -1,-0.7 0, 0.0 -3,-0.0 -0.607 124.6 -64.5 -70.2 -64.1 10.9 -23.6 8.3 23 38 A N S S+ 0 0 61 -2,-0.3 2,-0.8 -3,-0.2 -4,-0.0 -0.326 73.9 150.8-147.9 56.0 12.3 -20.1 8.0 24 39 A Q - 0 0 135 34,-0.1 -4,-1.4 2,-0.0 2,-0.6 -0.836 37.3-145.8 -93.4 108.4 9.8 -17.8 9.6 25 40 A L E +K 19 0C 33 -2,-0.8 -6,-0.2 -6,-0.2 3,-0.1 -0.662 26.9 168.1 -78.7 116.2 11.8 -14.8 10.9 26 41 A Y E + 0 0 48 -8,-2.1 2,-0.3 -2,-0.6 151,-0.2 0.601 59.9 1.1-105.7 -14.4 10.2 -13.5 14.2 27 42 A b E -K 18 0C 6 -9,-0.9 -9,-2.7 151,-0.1 -1,-0.3 -0.982 62.1-121.1-164.7 161.5 12.8 -11.1 15.5 28 43 A G E -K 17 0C 2 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.550 28.8-172.5 -99.1 170.0 16.1 -9.5 14.9 29 44 A A E -K 16 0C 0 -13,-1.5 -13,-2.3 -2,-0.2 2,-0.4 -0.922 17.0-124.3-152.7 172.8 19.1 -9.9 17.2 30 45 A V E -KM 15 38C 0 8,-2.5 8,-1.9 -2,-0.3 2,-0.7 -0.988 13.0-132.5-134.8 129.7 22.6 -8.5 17.5 31 46 A L E + M 0 37C 0 -17,-3.0 75,-1.8 -2,-0.4 6,-0.2 -0.673 35.7 160.3 -78.3 113.4 25.9 -10.2 17.8 32 47 A V E + 0 0 21 4,-2.2 76,-0.2 -2,-0.7 5,-0.2 0.339 64.2 21.8-116.4 4.7 27.8 -8.6 20.7 33 48 A H E > S- M 0 36C 42 3,-1.1 3,-1.9 74,-0.1 -1,-0.3 -0.951 90.4 -96.0-166.0 148.5 30.4 -11.3 21.4 34 49 A P T 3 S+ 0 0 31 0, 0.0 63,-2.7 0, 0.0 61,-0.1 0.728 127.6 19.5 -44.0 -22.9 31.9 -14.2 19.5 35 50 A Q T 3 S+ 0 0 42 61,-0.2 58,-2.4 1,-0.1 2,-0.4 0.254 113.8 80.5-133.3 14.8 29.3 -16.5 21.1 36 51 A W E < -MN 33 92C 2 -3,-1.9 -4,-2.2 56,-0.2 -3,-1.1 -0.973 46.7-169.1-135.0 139.3 26.5 -14.1 22.3 37 52 A L E -MN 31 91C 0 54,-2.8 54,-2.4 -2,-0.4 2,-0.4 -0.772 12.4-147.4-112.7 161.8 23.5 -12.3 20.9 38 53 A L E +MN 30 90C 0 -8,-1.9 -8,-2.5 -2,-0.3 2,-0.3 -0.981 29.7 152.0-128.1 135.9 21.4 -9.7 22.4 39 54 A T E - N 0 89C 0 50,-2.1 50,-2.3 -2,-0.4 2,-0.2 -0.916 50.1 -69.4-152.1 176.7 17.7 -9.4 21.6 40 55 A A > - 0 0 0 -12,-0.4 3,-1.8 -2,-0.3 48,-0.2 -0.503 38.4-127.0 -75.2 145.3 14.5 -8.2 23.2 41 56 A A G > S+ 0 0 5 1,-0.3 3,-1.4 -2,-0.2 -1,-0.1 0.805 108.7 61.2 -61.2 -30.4 13.2 -10.2 26.1 42 57 A H G 3 S+ 0 0 48 1,-0.3 -1,-0.3 42,-0.1 -2,-0.0 0.498 91.2 69.8 -77.6 1.0 9.7 -10.6 24.5 43 58 A b G < S+ 0 0 3 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.247 71.5 134.9 -96.6 10.6 11.4 -12.4 21.6 44 59 A R < + 0 0 142 -3,-1.4 2,-0.3 -5,-0.0 -3,-0.0 -0.386 25.2 165.8 -65.6 134.4 12.1 -15.4 23.9 45 60 A K - 0 0 107 1,-0.1 3,-0.1 -2,-0.1 -2,-0.0 -0.991 37.7-137.3-148.9 145.1 11.3 -18.8 22.4 46 61 A K S S+ 0 0 200 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.979 93.0 31.7 -67.5 -57.4 12.2 -22.4 23.3 47 62 A V S S+ 0 0 105 -27,-0.1 2,-0.3 22,-0.0 -1,-0.2 -0.892 81.0 119.5-108.1 130.2 13.1 -23.7 19.9 48 63 A F - 0 0 5 -2,-0.5 22,-0.7 22,-0.1 2,-0.3 -0.978 45.6-121.0-174.0 168.4 14.6 -21.5 17.2 49 64 A R E -LO 19 69C 59 -30,-3.4 -30,-2.8 -2,-0.3 2,-0.5 -0.882 15.9-136.4-124.6 156.1 17.6 -20.9 15.0 50 65 A V E -LO 18 68C 0 18,-2.1 18,-2.3 -2,-0.3 2,-0.5 -0.953 15.4-166.2-114.1 127.3 20.1 -18.1 14.6 51 66 A R E +LO 17 67C 2 -34,-2.5 -34,-1.6 -2,-0.5 2,-0.3 -0.959 10.7 178.0-117.0 125.8 21.1 -16.8 11.1 52 67 A L E +LO 16 66C 0 14,-2.4 14,-1.8 -2,-0.5 -36,-0.1 -0.827 58.7 24.5-122.4 160.4 24.1 -14.5 10.7 53 69 A G S S+ 0 0 9 -38,-0.6 2,-0.4 49,-0.4 -1,-0.2 0.894 85.6 130.2 53.6 46.6 25.8 -12.9 7.7 54 70 A H - 0 0 11 -39,-0.3 -1,-0.2 -3,-0.2 84,-0.1 -0.964 38.1-172.7-136.5 115.4 22.7 -13.2 5.6 55 71 A Y + 0 0 49 -2,-0.4 83,-2.5 -3,-0.1 -1,-0.1 0.882 62.8 66.7 -74.7 -43.8 21.4 -10.2 3.6 56 72 A S B S-Q 137 0D 18 81,-0.2 81,-0.3 4,-0.2 80,-0.1 -0.355 72.6-133.0 -84.1 162.6 18.0 -11.4 2.3 57 73 A L S S+ 0 0 38 79,-2.8 80,-0.1 78,-0.1 -1,-0.1 0.946 86.1 69.7 -76.4 -52.9 14.9 -12.3 4.2 58 74 A S S S- 0 0 57 78,-0.4 2,-0.4 1,-0.1 -2,-0.1 -0.214 100.9-101.6 -63.9 158.5 14.1 -15.6 2.5 59 74AA P + 0 0 69 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.140 66.1 152.1 -70.8 24.5 16.4 -18.6 3.1 60 75 A V - 0 0 89 -2,-0.4 -4,-0.2 1,-0.1 0, 0.0 -0.378 54.8-104.3 -57.2 126.6 18.1 -18.1 -0.2 61 76 A Y - 0 0 182 -2,-0.1 2,-0.3 -7,-0.0 -1,-0.1 -0.256 42.3-177.1 -60.3 137.4 21.7 -19.4 0.3 62 77 A E > - 0 0 43 1,-0.1 3,-0.8 -3,-0.1 -1,-0.0 -0.981 31.0-130.2-134.4 144.8 24.5 -16.9 0.7 63 78 A S T 3 S+ 0 0 105 -2,-0.3 -1,-0.1 1,-0.2 -9,-0.1 0.899 107.4 52.4 -62.4 -42.8 28.2 -17.5 1.0 64 79 A G T 3 S+ 0 0 8 -3,-0.1 -1,-0.2 38,-0.0 -10,-0.1 0.604 86.2 122.3 -70.6 -11.0 28.6 -15.3 4.1 65 80 A Q < - 0 0 42 -3,-0.8 2,-0.3 -14,-0.0 -12,-0.2 -0.114 37.1-178.6 -55.0 145.1 25.8 -17.1 5.9 66 81 A Q E -O 52 0C 8 -14,-1.8 -14,-2.4 2,-0.0 2,-0.3 -0.909 10.3-155.9-150.0 116.9 26.4 -18.9 9.2 67 82 A M E +O 51 0C 40 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.707 17.0 173.1 -97.5 147.8 23.6 -20.8 11.1 68 83 A F E -O 50 0C 0 -18,-2.3 -18,-2.1 -2,-0.3 2,-0.4 -0.886 27.2-126.3-144.2 174.8 23.5 -21.5 14.8 69 84 A Q E -O 49 0C 64 -2,-0.3 25,-1.6 -20,-0.2 2,-0.7 -0.973 26.0-125.2-126.0 138.9 21.4 -22.9 17.6 70 85 A G E +P 93 0C 20 -22,-0.7 23,-0.2 -2,-0.4 -22,-0.1 -0.768 27.2 177.5 -87.1 115.1 20.6 -21.0 20.8 71 86 A V E + 0 0 87 21,-2.6 2,-0.4 -2,-0.7 -1,-0.2 0.767 67.8 24.2 -87.9 -26.8 21.8 -23.1 23.8 72 87 A K E -P 92 0C 90 20,-1.0 20,-2.8 2,-0.0 2,-0.5 -0.970 56.7-166.8-147.8 131.8 20.8 -20.5 26.4 73 88 A S E +P 91 0C 20 -2,-0.4 18,-0.2 18,-0.2 -29,-0.0 -0.959 10.0 179.4-116.0 120.5 18.4 -17.6 26.7 74 89 A I E -P 90 0C 32 16,-3.4 16,-2.8 -2,-0.5 2,-0.1 -0.878 8.5-164.5-124.9 99.1 18.8 -15.2 29.6 75 90 A P E -P 89 0C 36 0, 0.0 14,-0.3 0, 0.0 12,-0.1 -0.499 38.7 -91.5 -79.9 151.9 16.3 -12.3 29.8 76 91 A H > - 0 0 33 12,-2.5 3,-1.8 10,-0.3 12,-0.1 -0.390 34.8-127.2 -59.7 137.3 17.0 -9.4 32.1 77 92 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.2 0, 0.0 9,-0.0 0.758 105.1 60.4 -58.4 -26.7 15.5 -10.1 35.5 78 93 A G T 3 S+ 0 0 32 2,-0.0 7,-0.2 8,-0.0 2,-0.1 0.512 74.1 122.5 -82.6 -3.3 13.6 -6.8 35.5 79 94 A Y < + 0 0 60 -3,-1.8 2,-0.3 7,-0.2 7,-0.2 -0.365 37.3 164.5 -62.9 134.7 11.7 -7.5 32.4 80 95 A S > - 0 0 67 5,-0.7 4,-3.0 -2,-0.1 5,-0.3 -0.995 29.5 -90.8-153.3 155.1 7.9 -7.3 32.9 81 96 A H T 4 S+ 0 0 142 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.875 96.9 5.9-108.7 142.4 4.6 -7.0 31.2 82 97 A P T 4 S+ 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.950 128.2 54.5 -95.5 8.2 2.9 -4.6 30.3 83 98 A G T 4 S- 0 0 39 1,-0.1 -2,-0.2 2,-0.1 -4,-0.0 0.937 80.7-158.6 -64.7 -46.7 5.5 -2.1 31.3 84 99 A H < + 0 0 25 -4,-3.0 3,-0.4 1,-0.2 -3,-0.1 0.725 29.3 158.0 73.9 24.8 8.2 -3.7 29.1 85 100 A S + 0 0 24 -5,-0.3 -5,-0.7 1,-0.2 -1,-0.2 -0.376 59.4 28.2 -74.5 160.7 11.1 -2.2 31.0 86 101 A N S S+ 0 0 33 1,-0.2 2,-1.8 -7,-0.2 -10,-0.3 0.935 77.6 179.0 52.3 50.2 14.5 -3.9 30.8 87 102 A D + 0 0 2 -3,-0.4 2,-0.3 75,-0.3 -1,-0.2 -0.476 36.8 100.9 -85.3 69.0 13.6 -5.3 27.4 88 103 A L - 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