==== 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 1OA5 . 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) . 3890.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 31 53.4 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 . 9 15.5 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 0 132 0, 0.0 4,-0.2 0, 0.0 55,-0.2 0.000 360.0 360.0 360.0 66.1 29.0 13.2 -10.5 2 2 5 P - 0 0 60 0, 0.0 3,-0.4 0, 0.0 53,-0.0 0.428 360.0 -54.5 -66.2-148.6 32.8 14.2 -10.6 3 3 5 D S > S+ 0 0 82 1,-0.3 2,-4.9 2,-0.1 3,-1.6 0.985 133.2 62.0 -61.0 -57.7 35.6 12.1 -9.1 4 4 5 F T 3 S+ 0 0 51 1,-0.3 -1,-0.3 2,-0.1 40,-0.1 -0.054 95.5 69.6 -63.7 49.4 34.1 12.0 -5.6 5 5 5 a T 3 S+ 0 0 2 -2,-4.9 -1,-0.3 -3,-0.4 -2,-0.1 0.255 85.3 61.1-147.7 7.8 31.1 10.1 -7.2 6 6 5 L S < S+ 0 0 134 -3,-1.6 -2,-0.1 2,-0.1 19,-0.1 0.813 75.4 88.3-106.6 -49.3 32.7 6.7 -8.2 7 7 5 E S S- 0 0 57 -4,-0.5 18,-0.1 1,-0.1 3,-0.1 -0.299 83.1-119.3 -54.7 126.8 33.8 5.1 -4.9 8 8 5 P - 0 0 99 0, 0.0 35,-0.1 0, 0.0 -1,-0.1 -0.208 45.4 -64.2 -67.7 158.6 30.8 3.1 -3.6 9 9 5 P - 0 0 67 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.073 52.0-161.9 -42.9 132.1 29.2 3.8 -0.1 10 10 5 Y + 0 0 94 33,-0.4 31,-0.2 1,-0.1 26,-0.1 -0.916 19.5 174.6-126.8 108.4 31.6 3.1 2.7 11 11 5 T - 0 0 51 -2,-0.5 25,-2.2 24,-0.2 26,-0.7 0.900 37.4-147.8 -78.5 -40.2 30.1 2.7 6.3 12 12 5 G - 0 0 14 24,-0.2 27,-0.1 1,-0.1 -1,-0.1 -0.135 29.9 -67.5 94.0 165.4 33.5 1.7 7.8 13 13 5 P S S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 26,-0.1 0.895 109.4 80.0 -60.3 -43.0 34.5 -0.6 10.8 14 14 5 b - 0 0 56 24,-0.2 23,-0.2 -3,-0.1 22,-0.1 -0.144 67.0-153.9 -61.9 163.2 32.8 1.6 13.5 15 15 5 K + 0 0 134 21,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.294 32.0 150.5-138.2 55.3 29.0 1.2 13.9 16 16 5 A - 0 0 46 20,-2.9 2,-4.7 19,-0.1 19,-0.1 -0.667 60.9-107.5 -88.1 141.1 27.7 4.5 15.4 17 17 5 R + 0 0 222 -2,-0.3 2,-1.2 1,-0.1 19,-0.1 -0.131 66.7 147.4 -62.3 56.7 24.1 5.5 14.5 18 18 5 I E -A 35 0A 67 -2,-4.7 17,-2.5 17,-0.9 2,-0.3 -0.668 28.3-170.1 -97.5 86.0 25.5 8.3 12.2 19 19 5 I E +A 34 0A 107 -2,-1.2 2,-0.2 15,-0.2 15,-0.2 -0.574 18.6 156.6 -75.3 131.1 22.9 8.4 9.4 20 20 5 R E -A 33 0A 70 13,-1.9 13,-2.4 -2,-0.3 2,-0.4 -0.763 39.0 -98.1-141.4-172.6 24.1 10.6 6.5 21 21 5 Y E +AB 32 45A 85 24,-1.6 24,-2.2 11,-0.2 2,-0.2 -0.899 36.1 175.2-116.2 146.1 23.6 11.1 2.7 22 22 5 F E -A 31 0A 11 9,-3.1 9,-2.5 -2,-0.4 2,-0.6 -0.806 35.3 -96.7-138.3 179.9 25.8 9.8 -0.2 23 23 5 Y E -A 30 0A 2 7,-0.3 2,-1.5 -2,-0.2 7,-0.2 -0.888 25.1-151.2-106.0 116.3 25.8 9.6 -4.0 24 24 5 N E >>> +A 29 0A 30 5,-1.7 4,-2.3 -2,-0.6 5,-1.7 -0.607 19.3 174.5 -86.4 86.5 24.4 6.4 -5.6 25 25 5 A T 345 + 0 0 49 -2,-1.5 -1,-0.2 1,-0.3 5,-0.1 0.686 69.7 77.9 -66.5 -13.7 26.5 6.2 -8.8 26 26 5 K T 345S+ 0 0 195 1,-0.2 -1,-0.3 3,-0.1 -2,-0.1 0.758 116.8 13.3 -68.6 -20.7 24.8 2.8 -9.5 27 27 5 A T <45S- 0 0 81 -3,-1.6 -2,-0.2 2,-0.2 -1,-0.2 0.519 108.8-109.3-127.5 -17.3 21.7 4.7 -10.7 28 28 5 G T <5S+ 0 0 31 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.817 83.6 95.9 91.6 34.5 22.9 8.3 -11.0 29 29 5 L E S- 0 0 21 -26,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.954 72.6-120.1-139.7 161.0 22.1 16.4 3.2 48 48 5 A H > S+ 0 0 32 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.922 119.8 49.4 -66.1 -39.5 20.3 15.1 -0.0 49 49 5 E H > S+ 0 0 129 2,-0.2 4,-3.4 1,-0.2 5,-0.4 0.915 107.8 55.8 -65.5 -40.1 20.6 18.6 -1.5 50 50 5 D H > S+ 0 0 29 1,-0.2 4,-1.9 2,-0.2 5,-0.4 0.969 111.9 40.8 -56.9 -54.5 24.4 18.6 -0.5 51 51 5 c H X>S+ 0 0 0 -4,-2.3 5,-3.3 3,-0.2 4,-1.2 0.918 119.2 46.4 -62.1 -43.1 25.1 15.4 -2.4 52 52 5 M H <>S+ 0 0 78 -4,-2.4 5,-5.3 -5,-0.2 -2,-0.2 0.940 116.6 42.5 -67.4 -46.2 22.9 16.4 -5.4 53 53 5 R H <5S+ 0 0 145 -4,-3.4 -1,-0.2 -5,-0.2 -2,-0.2 0.773 128.2 30.9 -73.0 -24.7 24.3 20.0 -5.7 54 54 5 T H <5S+ 0 0 54 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.2 0.882 138.3 12.1 -99.3 -63.5 27.9 18.9 -5.1 55 55 5 a T <5S+ 0 0 0 -4,-1.2 3,-0.3 -5,-0.4 -3,-0.2 0.939 132.6 45.7 -81.9 -48.8 28.4 15.3 -6.6 56 56 5 G T < + 0 0 3 -5,-3.3 2,-4.4 1,-0.2 -3,-0.2 0.975 61.1 139.9 -56.5 -81.4 25.1 15.0 -8.5 57 57 5 G < 0 0 65 -5,-5.3 -1,-0.2 -6,-0.1 -4,-0.1 -0.078 360.0 360.0 65.5 -48.1 25.0 18.4 -10.3 58 58 5 A 0 0 109 -2,-4.4 0, 0.0 -3,-0.3 0, 0.0 -0.845 360.0 360.0-166.6 360.0 23.7 16.4 -13.3