==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 02-APR-11 3RDY . COMPND 2 MOLECULE: BWI-1=PROTEASE INHIBITOR/TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: FAGOPYRUM ESCULENTUM; . AUTHOR L.F.WANG,M.LI,W.R.CHANG . 67 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4145.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 36 53.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 11.9 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 . 1 1.5 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-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 . 4 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 13.4 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 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 Q 0 0 153 0, 0.0 2,-0.1 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 127.2 22.7 12.0 2.1 2 4 A a - 0 0 47 64,-0.1 2,-0.3 44,-0.1 4,-0.1 -0.474 360.0-137.7 -84.1 154.6 20.9 8.7 1.5 3 5 A S + 0 0 71 44,-0.2 26,-0.2 -2,-0.1 2,-0.1 -0.793 57.6 16.3-107.4 152.5 17.2 8.3 0.9 4 6 A G S S- 0 0 59 -2,-0.3 23,-0.1 24,-0.1 2,-0.1 -0.270 107.0 -10.1 88.6-172.6 14.8 5.7 2.2 5 7 A K - 0 0 70 21,-0.5 -2,-0.1 1,-0.1 3,-0.1 -0.381 55.8-173.9 -66.2 135.0 15.0 3.3 5.1 6 8 A Q + 0 0 50 1,-0.2 60,-2.3 -2,-0.1 2,-0.3 0.528 57.8 29.6-110.2 -13.1 18.6 3.2 6.5 7 9 A E B -A 65 0A 100 58,-0.2 58,-0.2 43,-0.0 -1,-0.2 -0.997 47.3-160.9-154.7 152.3 18.6 0.4 9.2 8 10 A W > + 0 0 0 56,-2.4 3,-1.9 -2,-0.3 4,-0.2 -0.542 24.0 156.8-134.7 63.3 17.0 -2.9 10.0 9 11 A P G > S+ 0 0 74 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.828 75.9 66.3 -59.4 -30.0 17.4 -3.7 13.7 10 12 A E G 3 S+ 0 0 93 1,-0.3 -2,-0.0 -3,-0.1 53,-0.0 0.670 90.7 64.0 -66.3 -17.2 14.3 -5.9 13.4 11 13 A L G X S+ 0 0 8 -3,-1.9 3,-1.9 53,-0.1 49,-0.3 0.495 70.6 111.8 -88.5 -4.7 16.2 -8.3 11.0 12 14 A V T < S+ 0 0 63 -3,-1.5 49,-0.2 1,-0.3 3,-0.1 -0.552 82.3 28.6 -66.7 133.0 18.8 -9.4 13.6 13 15 A G T 3 S+ 0 0 56 47,-2.6 2,-0.3 1,-0.4 -1,-0.3 0.472 98.2 113.9 89.2 5.0 18.0 -13.1 14.3 14 16 A E S < S- 0 0 22 -3,-1.9 46,-3.0 46,-0.1 -1,-0.4 -0.771 80.3 -91.1-101.7 151.7 16.6 -13.7 10.8 15 17 A R B > -B 59 0B 63 -2,-0.3 4,-2.5 44,-0.2 3,-0.4 -0.375 38.7-121.2 -55.7 136.9 18.1 -16.0 8.2 16 18 A G H > S+ 0 0 2 42,-3.0 4,-2.5 1,-0.2 5,-0.2 0.857 110.2 50.9 -51.9 -45.1 20.5 -13.9 6.0 17 19 A S H > S+ 0 0 92 41,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.890 111.2 48.3 -62.1 -40.1 18.7 -14.7 2.7 18 20 A K H > S+ 0 0 125 -3,-0.4 4,-1.9 1,-0.2 -2,-0.2 0.914 112.9 48.6 -66.1 -45.6 15.3 -13.7 4.2 19 21 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.922 108.2 53.9 -56.9 -47.2 16.8 -10.5 5.5 20 22 A A H X S+ 0 0 15 -4,-2.5 4,-2.0 1,-0.2 12,-0.2 0.883 109.4 48.2 -58.9 -40.5 18.5 -9.6 2.2 21 23 A K H X S+ 0 0 52 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.907 113.0 47.1 -69.2 -40.6 15.2 -9.9 0.3 22 24 A I H X S+ 0 0 46 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.902 111.2 52.1 -65.6 -43.2 13.3 -7.7 2.9 23 25 A I H X S+ 0 0 0 -4,-2.9 4,-1.7 1,-0.2 -2,-0.2 0.935 111.2 46.0 -59.3 -47.4 16.0 -5.1 2.8 24 26 A E H < S+ 0 0 77 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.818 113.7 49.5 -70.5 -31.0 16.0 -4.8 -1.0 25 27 A N H < S+ 0 0 134 -4,-1.8 3,-0.3 1,-0.2 -1,-0.2 0.854 113.1 47.0 -69.2 -36.7 12.2 -4.7 -1.0 26 28 A E H < S+ 0 0 90 -4,-2.3 -21,-0.5 1,-0.3 2,-0.3 0.702 123.2 31.0 -84.4 -22.3 12.1 -2.0 1.6 27 29 A N >< - 0 0 7 -4,-1.7 3,-1.6 -5,-0.2 -1,-0.3 -0.847 67.2-167.9-138.6 99.9 14.7 0.2 0.1 28 30 A E T 3 S+ 0 0 112 -2,-0.3 -4,-0.1 -3,-0.3 -1,-0.1 0.501 81.3 65.0 -69.8 -2.7 14.8 -0.0 -3.7 29 31 A D T 3 S+ 0 0 97 -26,-0.2 -1,-0.3 18,-0.1 2,-0.3 0.518 91.7 78.7 -93.4 -5.8 18.1 1.8 -4.0 30 32 A V < - 0 0 15 -3,-1.6 2,-0.5 -6,-0.2 19,-0.2 -0.695 59.7-147.7-115.3 156.4 20.3 -0.8 -2.2 31 33 A R E -c 49 0C 183 17,-1.9 19,-2.3 -2,-0.3 2,-0.3 -0.992 21.7-145.8-111.6 123.9 22.0 -4.1 -2.7 32 34 A A E -c 50 0C 12 -2,-0.5 2,-0.5 -12,-0.2 19,-0.2 -0.699 11.9-163.5 -85.8 137.2 22.2 -6.3 0.3 33 35 A I E -c 51 0C 60 17,-2.7 19,-3.1 -2,-0.3 2,-0.5 -0.962 8.5-147.4-127.5 116.3 25.3 -8.5 0.6 34 36 A V E +c 52 0C 62 -2,-0.5 19,-0.2 17,-0.2 17,-0.1 -0.721 30.7 158.4 -86.9 123.6 25.4 -11.4 3.0 35 37 A L E -c 53 0C 41 17,-2.4 19,-2.4 -2,-0.5 3,-0.1 -0.967 45.7 -86.4-138.8 154.8 28.8 -12.1 4.5 36 38 A P E > -c 54 0C 84 0, 0.0 3,-2.1 0, 0.0 19,-0.2 -0.348 56.3 -92.7 -60.9 139.0 30.1 -13.9 7.6 37 39 A E T 3 S+ 0 0 108 17,-3.2 23,-0.0 1,-0.3 15,-0.0 -0.205 114.7 26.5 -41.3 133.9 30.3 -11.8 10.8 38 40 A G T 3 S+ 0 0 74 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.366 83.5 149.6 89.8 -7.7 33.7 -10.2 11.1 39 41 A S < - 0 0 39 -3,-2.1 -1,-0.3 1,-0.1 2,-0.2 -0.389 52.7-111.0 -64.3 133.1 34.4 -10.1 7.3 40 42 A A - 0 0 102 -2,-0.1 -1,-0.1 1,-0.0 0, 0.0 -0.465 40.0-174.4 -65.1 133.5 36.7 -7.2 6.3 41 43 A V - 0 0 51 -2,-0.2 -1,-0.0 -3,-0.1 10,-0.0 -0.912 32.2 -89.1-127.3 155.7 34.9 -4.6 4.2 42 44 A P - 0 0 72 0, 0.0 2,-0.5 0, 0.0 -1,-0.0 -0.289 33.7-126.3 -62.1 147.4 36.1 -1.5 2.3 43 45 A R S S+ 0 0 165 2,-0.1 2,-0.2 0, 0.0 0, 0.0 -0.238 71.2 111.0 -92.4 43.3 36.1 1.7 4.4 44 46 A D - 0 0 80 -2,-0.5 2,-0.5 23,-0.1 -3,-0.0 -0.702 64.2-122.4-106.6 168.8 34.0 3.8 2.0 45 47 A L + 0 0 139 -2,-0.2 2,-0.3 22,-0.2 22,-0.1 -0.960 32.4 172.5-114.1 130.9 30.5 5.1 2.4 46 48 A R - 0 0 119 -2,-0.5 3,-0.2 3,-0.2 -44,-0.1 -0.926 33.3-150.3-133.6 156.6 27.7 4.3 -0.0 47 49 A a S S+ 0 0 57 -2,-0.3 -44,-0.2 1,-0.1 -18,-0.1 0.394 96.5 55.1-100.9 1.8 24.0 4.9 -0.2 48 50 A D S S+ 0 0 64 -18,-0.1 -17,-1.9 -46,-0.1 2,-0.4 0.062 93.0 79.4-122.9 22.2 23.3 1.7 -2.3 49 51 A R E -c 31 0C 18 -19,-0.2 18,-2.3 -3,-0.2 2,-0.4 -0.995 45.0-177.4-141.0 135.6 24.9 -1.0 -0.1 50 52 A V E -cD 32 66C 0 -19,-2.3 -17,-2.7 -2,-0.4 2,-0.3 -0.940 18.7-147.2-133.7 109.2 23.8 -2.9 3.0 51 53 A W E -c 33 0C 37 14,-0.6 2,-0.6 -2,-0.4 14,-0.5 -0.605 9.6-159.8 -71.8 135.0 26.2 -5.4 4.6 52 54 A V E -c 34 0C 0 -19,-3.1 -17,-2.4 -2,-0.3 2,-0.5 -0.902 8.5-160.7-121.1 97.5 24.3 -8.3 6.1 53 55 A F E -c 35 0C 37 -2,-0.6 8,-2.7 9,-0.3 9,-1.2 -0.707 11.5-173.3 -90.2 126.7 26.6 -10.0 8.6 54 56 A V E -cE 36 60C 14 -19,-2.4 -17,-3.2 -2,-0.5 6,-0.2 -0.823 19.7-123.8-120.7 153.9 25.7 -13.5 9.7 55 57 A D > - 0 0 47 4,-2.7 3,-2.2 -2,-0.3 -1,-0.1 -0.135 49.9 -82.4 -80.8-174.0 26.9 -16.1 12.2 56 58 A E T 3 S+ 0 0 143 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.707 130.8 58.2 -70.4 -14.8 28.0 -19.6 11.4 57 59 A R T 3 S- 0 0 130 2,-0.1 -1,-0.3 -42,-0.0 3,-0.1 0.364 120.4-107.7 -90.5 2.8 24.4 -20.8 11.3 58 60 A G S < S+ 0 0 28 -3,-2.2 -42,-3.0 1,-0.3 2,-0.4 0.636 75.5 135.4 83.5 14.2 23.6 -18.2 8.5 59 61 A V B -B 15 0B 42 -44,-0.2 -4,-2.7 -43,-0.1 -1,-0.3 -0.802 63.4-104.2-101.7 139.1 21.6 -15.9 10.8 60 62 A V B +E 54 0C 2 -46,-3.0 -47,-2.6 -2,-0.4 -6,-0.3 -0.336 42.0 167.5 -60.6 126.2 21.9 -12.1 10.9 61 63 A V + 0 0 46 -8,-2.7 2,-0.4 -49,-0.2 -7,-0.2 0.590 58.4 55.1-118.4 -17.7 23.9 -11.0 14.0 62 64 A D S S- 0 0 64 -9,-1.2 -9,-0.3 -51,-0.1 -1,-0.1 -0.926 94.9 -99.4-112.9 148.0 24.7 -7.4 13.3 63 65 A T - 0 0 70 -2,-0.4 2,-0.2 -11,-0.1 -53,-0.0 -0.468 40.9-127.3 -62.3 117.4 22.1 -4.7 12.6 64 66 A P + 0 0 2 0, 0.0 -56,-2.4 0, 0.0 2,-0.3 -0.498 38.0 172.5 -69.0 136.1 22.1 -4.2 8.8 65 67 A V B -A 7 0A 54 -14,-0.5 -14,-0.6 -58,-0.2 2,-0.6 -0.954 41.2 -98.9-138.2 156.4 22.5 -0.6 7.8 66 68 A V B D 50 0C 13 -60,-2.3 -16,-0.2 -2,-0.3 -64,-0.1 -0.696 360.0 360.0 -75.5 119.7 23.1 1.4 4.6 67 69 A M 0 0 93 -18,-2.3 -16,-0.3 -2,-0.6 -22,-0.2 -0.900 360.0 360.0-169.5 360.0 26.8 2.0 4.4