==== 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 2PSX . 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) . 10727.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 58.7 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 . 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 . 14 6.1 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 . 15 6.5 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 0 1 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 0.000 360.0 360.0 360.0 118.6 11.5 -1.2 8.9 2 17 A I B 3 -A 173 0A 15 171,-2.9 171,-1.2 1,-0.2 126,-0.1 -0.734 360.0 -7.1 -92.4 127.6 9.2 1.4 7.6 3 18 A N T 3 S+ 0 0 85 124,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.828 100.5 133.8 63.4 31.8 10.4 3.8 4.8 4 19 A G < - 0 0 22 -3,-0.6 2,-0.3 137,-0.1 137,-0.2 -0.342 50.4-120.0 -98.5-173.8 13.9 2.5 5.1 5 20 A S E -B 140 0B 78 135,-2.8 135,-3.4 -2,-0.1 2,-0.1 -0.889 36.3 -81.3-127.1 160.4 16.3 1.4 2.4 6 21 A D E -B 139 0B 96 -2,-0.3 133,-0.2 133,-0.2 132,-0.1 -0.390 54.3-117.1 -59.5 132.4 18.1 -1.8 1.5 7 22 A a - 0 0 4 131,-2.5 2,-0.5 48,-0.1 -1,-0.1 -0.264 30.3-100.3 -67.9 158.8 21.2 -2.1 3.7 8 23 A D > - 0 0 123 1,-0.1 3,-1.8 2,-0.0 -1,-0.1 -0.719 48.1-102.9 -83.0 127.8 24.6 -2.2 2.0 9 24 A M T 3 S+ 0 0 112 -2,-0.5 3,-0.1 1,-0.2 -1,-0.1 -0.075 101.5 17.9 -48.2 147.0 25.8 -5.8 1.7 10 25 A H T 3 S+ 0 0 95 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.306 97.8 111.0 71.3 -8.8 28.5 -6.9 4.2 11 26 A T S < S+ 0 0 62 -3,-1.8 -1,-0.2 1,-0.2 4,-0.1 -0.670 72.0 32.2 -91.0 152.7 27.8 -4.0 6.6 12 27 A Q > + 0 0 26 -2,-0.3 3,-1.6 1,-0.1 -1,-0.2 0.959 64.3 168.4 66.5 51.5 26.1 -5.0 9.9 13 28 A P T 3 S+ 0 0 15 0, 0.0 91,-1.6 0, 0.0 40,-0.2 0.477 74.1 64.9 -74.7 1.6 27.9 -8.4 10.2 14 29 A W T 3 S+ 0 0 37 89,-0.2 17,-2.7 91,-0.1 2,-0.3 0.453 74.5 112.6 -98.8 -7.6 26.5 -8.4 13.7 15 30 A Q E < -K 30 0C 9 -3,-1.6 38,-0.7 15,-0.2 39,-0.3 -0.527 48.2-173.7 -70.4 131.6 22.9 -8.6 12.6 16 31 A A E -KL 29 52C 0 13,-2.6 13,-1.6 -2,-0.3 2,-0.4 -0.833 16.3-145.0-124.9 161.3 21.3 -11.9 13.5 17 32 A A E -KL 28 51C 0 34,-1.9 34,-2.5 -2,-0.3 2,-0.7 -0.991 8.3-144.5-129.2 138.1 17.9 -13.5 12.7 18 33 A L E - L 0 50C 0 9,-1.8 8,-2.2 8,-0.5 2,-0.3 -0.906 27.0-166.9-102.6 111.1 16.0 -15.7 15.1 19 34 A L E -KL 25 49C 2 30,-2.2 30,-2.7 -2,-0.7 2,-0.4 -0.723 12.4-157.3-104.6 152.3 14.2 -18.4 13.0 20 35 A L E > -K 24 0C 46 4,-1.4 4,-3.9 -2,-0.3 28,-0.1 -0.953 48.0 -49.8-124.7 142.6 11.5 -20.8 13.8 21 36 A R T 4 S+ 0 0 164 -2,-0.4 2,-0.2 2,-0.2 26,-0.0 -0.282 126.2 12.9 -56.9 132.2 10.8 -24.1 12.0 22 37 A P T 4 S- 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 -0.565 133.5 -60.2 -69.3 -67.0 10.6 -24.2 9.1 23 38 A N T 4 S+ 0 0 69 -2,-0.2 2,-0.9 -4,-0.1 -2,-0.2 -0.398 70.4 158.6-141.6 57.7 12.0 -20.7 8.5 24 39 A Q E < -K 20 0C 132 -4,-3.9 -4,-1.4 1,-0.0 2,-1.0 -0.761 35.5-141.9 -86.7 108.7 9.7 -18.3 10.3 25 40 A L E +K 19 0C 31 -2,-0.9 2,-0.4 -6,-0.2 -6,-0.2 -0.601 31.2 167.9 -76.0 101.6 11.7 -15.1 10.8 26 41 A Y E - 0 0 36 -8,-2.2 -8,-0.5 -2,-1.0 152,-0.0 -0.956 50.6 -17.2-116.0 132.2 10.6 -13.9 14.3 27 42 A b E - 0 0 16 -2,-0.4 -9,-1.8 204,-0.2 153,-0.2 0.515 68.1-114.4 53.4 153.2 12.6 -11.1 16.0 28 43 A G E -K 17 0C 4 151,-4.1 12,-0.4 -11,-0.2 2,-0.3 -0.529 30.1-166.1-107.9 177.3 16.1 -9.9 15.1 29 44 A A E -K 16 0C 0 -13,-1.6 -13,-2.6 -2,-0.2 2,-0.4 -0.955 13.1-125.5-158.0 172.3 19.2 -10.3 17.4 30 45 A V E -KM 15 38C 0 8,-2.7 8,-2.1 -2,-0.3 2,-0.6 -0.973 12.6-133.4-137.8 127.8 22.6 -9.0 17.7 31 46 A L E + M 0 37C 0 -17,-2.7 75,-1.9 -2,-0.4 6,-0.2 -0.631 34.0 160.6 -76.2 115.2 26.0 -10.7 18.0 32 47 A V E + 0 0 18 4,-2.1 5,-0.2 -2,-0.6 76,-0.2 0.278 65.5 23.2-117.3 5.8 27.9 -9.0 20.8 33 48 A H E > S- M 0 36C 44 3,-1.1 3,-1.6 74,-0.1 -1,-0.3 -0.951 90.4 -96.1-167.4 148.3 30.4 -11.8 21.5 34 49 A P T 3 S+ 0 0 36 0, 0.0 63,-2.8 0, 0.0 61,-0.1 0.762 126.9 16.3 -41.6 -29.4 32.0 -14.7 19.6 35 50 A Q T 3 S+ 0 0 39 61,-0.2 58,-2.4 1,-0.1 2,-0.4 0.259 115.0 81.3-132.5 14.8 29.4 -17.0 21.2 36 51 A W E < -MN 33 92C 2 -3,-1.6 -4,-2.1 56,-0.2 -3,-1.1 -0.979 48.4-170.4-132.2 134.9 26.7 -14.6 22.5 37 52 A L E -MN 31 91C 0 54,-3.3 54,-2.6 -2,-0.4 2,-0.4 -0.745 12.9-144.1-112.1 162.7 23.8 -12.8 21.0 38 53 A L E +MN 30 90C 0 -8,-2.1 -8,-2.7 -2,-0.3 2,-0.3 -0.971 29.0 150.9-127.0 140.8 21.5 -10.1 22.4 39 54 A T E - N 0 89C 0 50,-2.0 50,-2.9 -2,-0.4 2,-0.1 -0.926 50.1 -67.8-155.1 176.7 17.8 -9.8 21.7 40 55 A A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.3 48,-0.3 -0.481 38.1-129.4 -71.5 146.0 14.6 -8.5 23.4 41 56 A A G > S+ 0 0 6 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.804 108.0 63.0 -66.1 -27.9 13.3 -10.4 26.4 42 57 A H G 3 S+ 0 0 47 1,-0.3 -1,-0.3 42,-0.1 -2,-0.0 0.432 91.0 68.6 -77.7 3.9 9.9 -10.6 24.9 43 58 A b G < S+ 0 0 5 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.269 70.1 140.8-100.6 7.5 11.4 -12.7 22.0 44 59 A R < + 0 0 140 -3,-1.4 2,-0.3 -5,-0.0 -3,-0.0 -0.273 23.6 172.3 -57.7 132.1 12.1 -15.7 24.2 45 60 A K - 0 0 100 1,-0.1 3,-0.1 3,-0.0 -2,-0.1 -0.984 33.0-144.4-140.6 147.6 11.4 -19.0 22.5 46 61 A K S S+ 0 0 186 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.942 90.7 31.0 -79.0 -48.9 12.1 -22.6 23.6 47 62 A V S S+ 0 0 111 22,-0.0 2,-0.3 -26,-0.0 -1,-0.2 -0.946 82.1 124.8-114.8 126.7 13.0 -24.1 20.2 48 63 A F - 0 0 13 -2,-0.5 22,-0.9 22,-0.2 2,-0.3 -0.989 43.7-124.2-170.0 165.9 14.7 -21.9 17.5 49 64 A R E -LO 19 69C 53 -30,-2.7 -30,-2.2 -2,-0.3 2,-0.5 -0.800 17.4-136.8-118.3 161.0 17.6 -21.5 15.1 50 65 A V E -LO 18 68C 0 18,-2.6 18,-2.6 -2,-0.3 2,-0.5 -0.975 15.1-168.8-122.7 121.5 20.1 -18.6 14.7 51 66 A R E +LO 17 67C 6 -34,-2.5 -34,-1.9 -2,-0.5 2,-0.3 -0.946 10.8 173.4-114.3 126.0 21.1 -17.3 11.2 52 67 A L E +LO 16 66C 1 14,-3.1 14,-2.8 -2,-0.5 -36,-0.1 -0.849 58.2 29.4-125.5 160.5 24.0 -14.9 10.8 53 69 A G S S+ 0 0 11 -38,-0.7 2,-0.4 49,-0.5 -1,-0.2 0.866 85.6 128.6 59.0 40.0 25.8 -13.5 7.8 54 70 A H - 0 0 14 -39,-0.3 -1,-0.2 -3,-0.2 84,-0.1 -0.992 38.5-172.8-131.8 124.8 22.6 -13.7 5.7 55 71 A Y + 0 0 50 -2,-0.4 83,-2.0 -3,-0.1 -1,-0.1 0.925 63.3 60.4 -82.1 -53.2 21.3 -10.7 3.7 56 72 A S B S-Q 137 0D 18 81,-0.2 81,-0.3 4,-0.2 80,-0.1 -0.266 75.0-129.2 -78.2 166.9 17.9 -11.8 2.3 57 73 A L S S+ 0 0 33 79,-2.5 80,-0.1 78,-0.1 -1,-0.1 0.924 85.5 77.5 -78.8 -48.6 14.9 -12.8 4.3 58 74 A S S S- 0 0 55 78,-0.4 -2,-0.1 1,-0.1 2,-0.0 -0.207 98.3-105.0 -61.1 154.3 14.1 -16.1 2.5 59 74AA P + 0 0 76 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.197 66.3 151.7 -68.2 19.7 16.3 -19.1 3.3 60 75 A V - 0 0 90 1,-0.1 -4,-0.2 -2,-0.0 0, 0.0 -0.358 54.6-107.6 -56.1 118.9 18.0 -18.6 -0.1 61 76 A Y - 0 0 184 -2,-0.2 2,-0.3 -7,-0.1 -1,-0.1 -0.141 43.8-179.0 -52.3 141.0 21.6 -20.0 0.4 62 77 A E > - 0 0 40 -3,-0.1 3,-1.0 -6,-0.0 2,-0.3 -0.993 29.4-114.4-143.9 146.7 24.3 -17.4 0.7 63 78 A S T 3 S+ 0 0 98 -2,-0.3 3,-0.1 1,-0.2 0, 0.0 -0.608 104.4 33.7 -80.8 140.2 28.1 -17.6 1.1 64 79 A G T 3 S+ 0 0 19 1,-0.4 -1,-0.2 -2,-0.3 2,-0.1 0.206 90.8 132.7 99.0 -15.5 29.3 -16.2 4.4 65 80 A Q < - 0 0 45 -3,-1.0 -1,-0.4 -14,-0.0 2,-0.3 -0.382 35.8-170.2 -69.7 145.8 26.1 -17.4 6.0 66 81 A Q E -O 52 0C 7 -14,-2.8 -14,-3.1 -3,-0.1 2,-0.4 -0.994 7.6-155.5-144.0 134.8 26.3 -19.3 9.3 67 82 A M E +O 51 0C 44 -2,-0.3 2,-0.2 -16,-0.2 -16,-0.2 -0.878 18.9 163.1-113.9 141.4 23.7 -21.2 11.3 68 83 A F E -O 50 0C 0 -18,-2.6 -18,-2.6 -2,-0.4 2,-0.3 -0.819 27.7-122.8-141.6-179.7 23.6 -22.0 15.0 69 84 A Q E -O 49 0C 98 -2,-0.2 25,-1.4 -20,-0.2 2,-0.7 -0.958 27.6-110.7-131.4 150.5 21.2 -23.1 17.8 70 85 A G E +P 93 0C 26 -22,-0.9 23,-0.2 -2,-0.3 -22,-0.2 -0.722 33.1 174.3 -83.8 116.9 20.3 -21.4 21.0 71 86 A V E + 0 0 91 21,-2.9 2,-0.3 -2,-0.7 -1,-0.2 0.624 68.8 13.1 -96.0 -17.0 21.8 -23.4 23.9 72 87 A K E -P 92 0C 94 20,-1.0 20,-2.5 2,-0.0 2,-0.5 -0.886 58.5-160.0-164.2 129.8 20.7 -21.0 26.7 73 88 A S E -P 91 0C 21 -2,-0.3 18,-0.2 18,-0.2 -29,-0.0 -0.952 9.8-179.4-114.5 124.9 18.4 -18.0 27.1 74 89 A I E -P 90 0C 32 16,-3.1 16,-2.9 -2,-0.5 2,-0.2 -0.859 7.6-166.1-126.9 96.6 18.9 -15.6 29.9 75 90 A P E -P 89 0C 33 0, 0.0 14,-0.3 0, 0.0 12,-0.1 -0.538 40.4 -90.1 -79.2 149.4 16.4 -12.7 30.1 76 91 A H > - 0 0 34 12,-2.5 3,-1.8 10,-0.3 12,-0.1 -0.342 34.8-125.7 -57.1 137.9 17.2 -9.8 32.4 77 92 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 9,-0.0 0.754 106.4 59.5 -56.1 -30.9 15.8 -10.4 35.8 78 93 A G T 3 S+ 0 0 33 2,-0.1 2,-0.3 8,-0.0 7,-0.1 0.594 74.1 116.6 -79.0 -9.1 13.9 -7.1 35.8 79 94 A Y < - 0 0 51 -3,-1.8 2,-0.5 7,-0.2 7,-0.2 -0.448 51.3-158.7 -64.5 121.2 11.9 -7.9 32.7 80 95 A S - 0 0 40 5,-0.6 5,-0.1 -2,-0.3 -2,-0.1 -0.892 22.7-127.9-108.5 127.5 8.2 -7.9 33.7 81 96 A H S S+ 0 0 178 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.758 109.0 33.2 -38.0 -38.3 5.6 -9.7 31.6 82 97 A P S S+ 0 0 95 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.916 111.1 63.3 -89.3 -49.2 3.5 -6.6 31.5 83 98 A G S S- 0 0 27 1,-0.1 -3,-0.3 2,-0.0 75,-0.0 -0.356 73.5-135.4 -76.3 158.0 5.9 -3.7 31.5 84 99 A H > + 0 0 40 74,-0.2 3,-0.6 -5,-0.1 -1,-0.1 0.332 63.0 124.4 -93.5 6.4 8.5 -3.0 28.8 85 100 A S T 3 S+ 0 0 30 1,-0.2 -5,-0.6 -7,-0.1 3,-0.1 -0.335 71.4 14.4 -70.8 149.8 11.3 -2.4 31.2 86 101 A N T 3 S+ 0 0 28 1,-0.2 2,-1.8 -7,-0.2 -10,-0.3 0.908 77.0 176.0 56.1 46.3 14.6 -4.3 31.1 87 102 A D < + 0 0 0 -3,-0.6 2,-0.3 75,-0.3 123,-0.2 -0.458 36.2 100.0 -86.1 67.9 13.7 -5.6 27.6 88 103 A L - 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