==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 02-JAN-03 1OA6 . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.P.WILLIAMSON,K.AKASAKA,M.REFAEE . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 48.3 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 . 10 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.7 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 . 7 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 5.2 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 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 . 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 . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 5 R 0 0 130 0, 0.0 4,-0.2 0, 0.0 55,-0.1 0.000 360.0 360.0 360.0 57.7 29.0 13.2 -10.7 2 2 5 P - 0 0 64 0, 0.0 3,-0.3 0, 0.0 53,-0.0 0.417 360.0 -57.8 -59.9-150.5 32.8 14.2 -10.9 3 3 5 D S > S+ 0 0 85 1,-0.3 2,-5.1 2,-0.1 3,-1.8 0.970 131.0 66.0 -61.9 -55.5 35.5 12.0 -9.3 4 4 5 F T 3 S+ 0 0 52 1,-0.3 -1,-0.3 2,-0.1 40,-0.2 -0.078 94.2 67.7 -64.1 49.1 34.1 12.1 -5.7 5 5 5 a T 3 S+ 0 0 2 -2,-5.1 -1,-0.3 -3,-0.3 -2,-0.1 0.211 86.2 63.9-148.4 5.3 31.1 10.1 -7.2 6 6 5 L S < S+ 0 0 125 -3,-1.8 -2,-0.1 2,-0.1 19,-0.1 0.849 74.0 83.3-104.4 -55.5 32.7 6.8 -8.1 7 7 5 E S S- 0 0 61 -4,-0.4 3,-0.1 1,-0.1 36,-0.1 -0.287 83.2-124.4 -53.0 127.8 33.9 5.1 -4.8 8 8 5 P - 0 0 95 0, 0.0 35,-0.2 0, 0.0 16,-0.1 -0.218 41.9 -59.7 -74.2 166.9 30.7 3.3 -3.4 9 9 5 P - 0 0 64 0, 0.0 2,-0.4 0, 0.0 35,-0.1 -0.096 53.7-169.6 -45.9 131.7 29.2 3.8 0.1 10 10 5 Y + 0 0 100 33,-0.4 31,-0.3 1,-0.1 26,-0.2 -0.920 17.6 175.5-134.3 107.9 31.7 2.9 2.9 11 11 5 T - 0 0 46 -2,-0.4 25,-1.4 24,-0.2 27,-0.5 0.785 33.6-155.0 -81.4 -31.0 30.5 2.6 6.5 12 12 5 G - 0 0 18 1,-0.2 27,-0.1 24,-0.1 -1,-0.1 -0.131 38.5 -55.5 79.9 179.1 33.8 1.4 7.9 13 13 5 P S S+ 0 0 90 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.904 113.4 79.2 -63.1 -44.7 34.4 -0.7 11.0 14 14 5 b - 0 0 53 24,-0.2 23,-0.2 -3,-0.1 24,-0.1 -0.171 61.2-161.9 -62.5 161.6 32.7 1.6 13.5 15 15 5 K + 0 0 126 21,-0.2 2,-0.2 22,-0.1 21,-0.2 -0.121 23.2 161.6-137.8 36.3 28.8 1.5 13.6 16 16 5 A - 0 0 45 20,-3.1 2,-5.9 1,-0.2 19,-0.1 -0.449 54.9-112.8 -61.8 125.8 27.9 4.8 15.3 17 17 5 R + 0 0 222 -2,-0.2 2,-1.2 1,-0.1 -1,-0.2 0.039 68.3 144.7 -55.0 47.4 24.3 5.4 14.5 18 18 5 I E -A 35 0A 75 -2,-5.9 17,-2.5 17,-0.9 2,-0.1 -0.674 36.1-158.9 -93.1 93.2 25.4 8.4 12.4 19 19 5 I E +A 34 0A 106 -2,-1.2 2,-0.3 15,-0.2 15,-0.2 -0.441 21.5 165.3 -69.5 141.0 22.9 8.4 9.5 20 20 5 R E -A 33 0A 61 13,-2.2 13,-2.4 -2,-0.1 2,-0.3 -0.877 32.8-109.5-146.1 178.2 24.3 10.4 6.5 21 21 5 Y E +AB 32 45A 85 24,-2.2 24,-2.6 -2,-0.3 2,-0.3 -0.798 31.9 179.3-112.7 157.0 23.6 10.9 2.7 22 22 5 F E -A 31 0A 12 9,-3.3 9,-2.9 -2,-0.3 2,-0.6 -0.903 34.9 -96.3-147.3 175.8 25.7 9.7 -0.3 23 23 5 Y E -A 30 0A 5 7,-0.3 2,-1.4 -2,-0.3 7,-0.3 -0.870 30.4-146.1-100.1 115.5 25.9 9.7 -4.1 24 24 5 N E >>> +A 29 0A 33 5,-1.9 4,-2.5 -2,-0.6 5,-1.6 -0.607 19.0 179.0 -83.5 93.6 24.4 6.5 -5.6 25 25 5 A T 345S+ 0 0 54 -2,-1.4 -1,-0.2 1,-0.2 5,-0.1 0.666 71.4 77.9 -69.4 -9.8 26.6 6.0 -8.7 26 26 5 K T 345S+ 0 0 189 1,-0.2 -1,-0.2 3,-0.1 -2,-0.1 0.799 118.8 7.9 -70.7 -26.5 24.6 2.7 -9.5 27 27 5 A T <45S- 0 0 83 -3,-1.4 -2,-0.2 2,-0.2 -1,-0.2 0.506 107.2-106.5-128.8 -15.5 21.6 4.8 -10.8 28 28 5 G T <5S+ 0 0 26 -4,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.866 83.8 99.7 91.3 40.4 23.0 8.4 -11.0 29 29 5 L E S- 0 0 24 1,-0.1 4,-2.2 -26,-0.1 -1,-0.3 -0.967 71.9-124.3-137.1 155.2 21.9 16.3 3.2 48 48 5 A H > S+ 0 0 26 -2,-0.3 4,-2.8 2,-0.2 5,-0.3 0.895 115.5 57.5 -66.7 -37.7 20.5 15.1 -0.2 49 49 5 E H > S+ 0 0 129 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.969 107.0 49.7 -54.4 -49.4 20.5 18.7 -1.3 50 50 5 D H > S+ 0 0 30 1,-0.2 4,-1.7 2,-0.2 5,-0.3 0.951 113.0 43.8 -54.6 -56.3 24.2 18.8 -0.5 51 51 5 c H X>S+ 0 0 0 -4,-2.2 5,-3.4 2,-0.2 4,-1.7 0.897 115.3 49.5 -60.4 -39.3 25.1 15.6 -2.5 52 52 5 M H <>S+ 0 0 78 -4,-2.8 5,-5.7 3,-0.2 -2,-0.2 0.958 115.2 41.9 -67.3 -47.4 22.9 16.7 -5.5 53 53 5 R H <5S+ 0 0 147 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.737 127.3 34.2 -71.5 -22.1 24.4 20.2 -5.7 54 54 5 T H <5S+ 0 0 54 -4,-1.7 -3,-0.2 -5,-0.3 -2,-0.2 0.889 138.8 4.7 -99.7 -61.7 27.9 18.9 -5.1 55 55 5 a T <5S+ 0 0 0 -4,-1.7 3,-0.4 -5,-0.3 -3,-0.2 0.881 131.5 51.1 -92.4 -46.5 28.4 15.4 -6.7 56 56 5 G T < + 0 0 3 -5,-3.4 2,-4.9 1,-0.2 -3,-0.2 0.974 59.4 139.5 -54.3 -79.7 25.0 15.0 -8.4 57 57 5 G < 0 0 69 -5,-5.7 -1,-0.2 -6,-0.1 -4,-0.1 -0.072 360.0 360.0 63.8 -49.4 24.9 18.3 -10.3 58 58 5 A 0 0 101 -2,-4.9 0, 0.0 -3,-0.4 0, 0.0 -0.855 360.0 360.0-177.5 360.0 23.4 16.3 -13.2