==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-APR-91 9PTI . COMPND 2 MOLECULE: BOVINE PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.EIGENBROT,M.RANDAL,A.A.KOSSIAKOFF . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3967.0 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 . 6 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 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 A R 0 0 164 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 141.2 32.2 14.6 -11.8 2 2 A P > - 0 0 50 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.177 360.0-120.5 -59.1 146.2 35.0 13.6 -9.4 3 3 A D G > S+ 0 0 132 1,-0.3 3,-1.6 2,-0.2 4,-0.2 0.793 109.1 70.0 -61.1 -27.8 36.0 10.0 -9.5 4 4 A F G > S+ 0 0 37 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.695 84.7 70.5 -68.4 -17.1 35.1 9.6 -5.8 5 5 A a G < S+ 0 0 1 -3,-1.8 20,-0.4 1,-0.3 -1,-0.3 0.658 94.4 56.2 -67.4 -17.1 31.4 10.1 -6.8 6 6 A L G < S+ 0 0 110 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.542 86.6 102.9 -90.7 -9.0 31.6 6.6 -8.4 7 7 A E S < S- 0 0 47 -3,-1.4 16,-0.1 -4,-0.2 18,-0.1 -0.481 78.3-108.4 -80.9 150.5 32.8 4.9 -5.2 8 8 A P - 0 0 101 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.306 44.7 -89.2 -66.9 155.9 30.4 2.9 -3.0 9 9 A P - 0 0 52 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.350 40.8-144.9 -64.6 146.6 29.3 4.3 0.3 10 10 A Y - 0 0 87 33,-0.3 31,-0.3 1,-0.2 26,-0.1 -0.941 20.1-176.8-124.6 109.8 31.6 3.3 3.2 11 11 A T - 0 0 69 -2,-0.6 25,-2.7 24,-0.2 27,-0.4 0.872 34.5-157.7 -69.5 -40.5 30.2 2.6 6.6 12 12 A G - 0 0 21 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.159 32.6 -65.3 86.8 177.9 33.7 2.1 8.1 13 13 A P S S+ 0 0 57 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.489 96.3 100.0 -86.9 -5.1 34.6 0.2 11.3 14 14 A b - 0 0 51 24,-0.4 23,-0.1 -3,-0.3 24,-0.1 -0.357 68.5-131.4 -83.3 162.3 33.0 2.3 14.0 15 15 A K + 0 0 190 -2,-0.1 22,-0.2 22,-0.1 21,-0.1 0.194 62.9 112.3-102.5 15.2 29.7 1.4 15.6 16 16 A A - 0 0 44 20,-2.9 2,-0.5 2,-0.0 22,-0.1 -0.329 61.2-134.3 -76.9 173.2 27.6 4.6 15.5 17 17 A R + 0 0 194 -2,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.847 37.6 162.2-129.4 88.7 24.5 4.8 13.3 18 18 A I E -A 35 0A 60 17,-2.4 17,-3.4 -2,-0.5 2,-0.5 -0.961 34.1-134.8-111.0 120.0 24.8 8.3 11.6 19 19 A I E +A 34 0A 96 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.659 35.5 165.8 -81.4 124.7 22.6 8.8 8.5 20 20 A R E -A 33 0A 41 13,-2.7 13,-2.4 -2,-0.5 2,-0.3 -0.859 32.7-112.4-129.9 165.9 24.6 10.4 5.7 21 21 A Y E -AB 32 45A 79 24,-3.0 24,-2.5 -2,-0.3 2,-0.3 -0.758 28.1-179.2 -99.5 151.3 24.1 10.9 2.0 22 22 A F E -A 31 0A 21 9,-2.7 9,-2.6 -2,-0.3 2,-0.7 -0.972 33.5-109.7-138.1 155.9 26.1 9.3 -0.8 23 23 A Y E -A 30 0A 11 -2,-0.3 2,-1.0 7,-0.3 7,-0.2 -0.785 24.0-154.3 -87.5 121.7 25.9 9.7 -4.6 24 24 A N E >> -A 29 0A 39 5,-2.5 4,-2.2 -2,-0.7 5,-1.2 -0.818 8.7-170.3 -95.3 100.0 24.5 6.5 -6.1 25 25 A A T 45S+ 0 0 44 -2,-1.0 -1,-0.2 -20,-0.4 -19,-0.1 0.702 83.1 57.6 -68.6 -20.7 26.0 6.8 -9.6 26 26 A K T 45S+ 0 0 203 1,-0.1 -1,-0.2 3,-0.1 -2,-0.1 0.867 117.8 33.1 -73.3 -38.3 23.9 3.8 -10.9 27 27 A A T 45S- 0 0 50 -3,-0.2 -2,-0.2 2,-0.2 -1,-0.1 0.716 101.6-131.5 -89.0 -21.8 20.7 5.7 -9.9 28 28 A G T <5S+ 0 0 18 -4,-2.2 2,-0.3 1,-0.2 29,-0.2 0.730 73.2 98.8 72.8 25.8 22.0 9.2 -10.6 29 29 A L E S- 0 0 29 -26,-0.1 4,-2.2 1,-0.1 5,-0.1 -0.973 72.1-127.4-140.0 154.6 23.2 17.1 3.2 48 48 A A H > S+ 0 0 25 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.818 110.1 56.5 -65.4 -35.3 21.5 16.1 -0.1 49 49 A E H > S+ 0 0 121 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.907 107.2 46.2 -68.3 -38.5 22.4 19.5 -1.6 50 50 A D H > S+ 0 0 64 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.916 114.0 50.3 -66.9 -42.8 26.1 19.2 -0.9 51 51 A c H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.930 114.6 42.7 -56.8 -50.2 25.9 15.7 -2.4 52 52 A X H X S+ 0 0 77 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.900 112.8 52.7 -66.5 -38.7 24.1 16.8 -5.5 53 53 A R H < S+ 0 0 179 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.879 117.1 39.1 -58.9 -43.6 26.2 19.9 -6.0 54 54 A T H < S+ 0 0 57 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.917 132.0 17.2 -77.9 -44.4 29.4 17.8 -5.8 55 55 A a H < S+ 0 0 0 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.551 102.3 87.7-111.3 -8.2 28.5 14.7 -7.7 56 56 A G < + 0 0 24 -4,-2.4 2,-0.2 -5,-0.3 -27,-0.1 -0.122 23.6 159.9 -89.7-167.1 25.4 15.2 -9.8 57 57 A G 0 0 45 -29,-0.2 -2,-0.1 -56,-0.0 -1,-0.0 -0.476 360.0 360.0-175.8-155.7 24.0 16.3 -13.0 58 58 A A 0 0 171 -2,-0.2 0, 0.0 -29,-0.0 0, 0.0 0.574 360.0 360.0-132.1 360.0 20.4 15.0 -14.0