==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 10-SEP-99 1QLQ . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.CZAPINSKA,S.KRZYWDA,G.M.SHELDRICK,J.OTLEWSKI,M.JASKOLSKI . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4142.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 27 46.6 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 . 5 8.6 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 98 0, 0.0 54,-0.1 0, 0.0 57,-0.1 0.000 360.0 360.0 360.0 149.4 39.9 20.8 8.5 2 2 A P > - 0 0 50 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.333 360.0-127.1 -63.6 140.9 38.5 18.4 11.1 3 3 A D G > S+ 0 0 128 1,-0.3 3,-2.0 2,-0.2 4,-0.4 0.828 105.5 65.3 -58.7 -31.4 37.8 19.8 14.5 4 4 A F G > S+ 0 0 40 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.755 89.8 69.0 -65.9 -21.1 39.8 17.2 16.3 5 5 A a G < S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.2 20,-0.2 0.613 93.4 57.7 -66.7 -17.3 42.9 18.5 14.5 6 6 A L G < S+ 0 0 99 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.2 0.528 83.8 103.3 -92.5 -10.0 42.7 21.7 16.6 7 7 A E S < S- 0 0 112 -3,-0.9 16,-0.1 -4,-0.4 18,-0.1 -0.431 78.9-107.5 -72.4 147.4 42.9 19.9 20.0 8 8 A P - 0 0 93 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.344 48.6 -85.1 -68.5 158.3 46.2 20.0 22.0 9 9 A P - 0 0 54 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.323 39.4-146.8 -66.9 146.9 48.1 16.8 22.1 10 10 A Y + 0 0 89 33,-0.3 31,-0.3 1,-0.1 26,-0.1 -0.918 21.0 176.1-122.4 107.5 47.2 14.3 24.8 11 11 A A - 0 0 43 -2,-0.6 25,-2.5 24,-0.2 27,-0.4 0.807 32.9-156.6 -77.1 -28.2 49.9 12.1 26.3 12 12 A G - 0 0 27 1,-0.2 -1,-0.1 23,-0.1 27,-0.1 -0.080 30.7 -70.7 70.4-176.0 47.6 10.4 28.8 13 13 A A S S+ 0 0 91 25,-0.1 -1,-0.2 2,-0.0 26,-0.1 0.587 90.8 105.1 -92.6 -14.3 48.4 8.8 32.1 14 14 A b - 0 0 48 24,-0.3 23,-0.1 -3,-0.2 24,-0.1 -0.233 68.2-127.4 -77.2 166.0 50.2 5.7 31.0 15 15 A R + 0 0 243 22,-0.1 22,-0.1 2,-0.1 -1,-0.1 0.312 66.1 109.8-104.3 6.1 54.0 5.3 31.3 16 16 A A - 0 0 49 20,-2.1 2,-0.4 1,-0.0 22,-0.1 -0.283 60.6-136.4 -72.0 168.6 55.2 4.2 27.9 17 17 A R + 0 0 204 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.842 34.7 163.3-128.7 92.0 57.3 6.6 25.7 18 18 A I E -A 35 0A 59 17,-2.4 17,-3.1 -2,-0.4 2,-0.5 -0.960 34.9-130.9-115.0 124.5 55.9 6.4 22.2 19 19 A I E +A 34 0A 101 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.655 38.8 163.8 -81.7 126.4 56.8 9.1 19.6 20 20 A R E -A 33 0A 41 13,-2.4 13,-2.4 -2,-0.5 2,-0.3 -0.845 30.9-118.7-132.0 167.9 53.7 10.3 17.8 21 21 A Y E -AB 32 45A 69 24,-2.7 24,-2.6 -2,-0.3 2,-0.3 -0.852 22.9-176.4-110.7 147.7 52.7 13.2 15.7 22 22 A F E -A 31 0A 21 9,-2.6 9,-2.6 -2,-0.3 2,-0.6 -0.973 31.2-111.4-136.1 153.6 50.0 15.9 16.2 23 23 A Y E -A 30 0A 14 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.773 22.7-154.0 -83.7 122.6 48.8 18.8 14.1 24 24 A N E >> -A 29 0A 41 5,-3.0 4,-2.2 -2,-0.6 5,-1.3 -0.882 7.6-166.9 -94.3 106.6 49.8 22.1 15.7 25 25 A A T 45S+ 0 0 43 -2,-0.8 -1,-0.2 -20,-0.2 -19,-0.1 0.760 82.5 52.3 -77.5 -23.3 47.1 24.4 14.3 26 26 A K T 45S+ 0 0 206 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.918 117.9 36.3 -71.0 -42.1 48.8 27.6 15.2 27 27 A A T 45S- 0 0 55 2,-0.2 -2,-0.2 1,-0.0 -1,-0.2 0.793 102.4-132.5 -80.1 -25.6 52.1 26.7 13.6 28 28 A G T <5 + 0 0 34 -4,-2.2 2,-0.3 1,-0.3 -3,-0.2 0.848 69.5 94.3 75.2 35.0 50.4 24.9 10.7 29 29 A L E S- 0 0 37 -26,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.985 73.1-118.2-148.8 156.6 53.7 9.4 10.8 48 48 A A H > S+ 0 0 37 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.870 114.0 57.9 -58.5 -38.9 54.0 13.0 9.6 49 49 A E H > S+ 0 0 125 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.918 106.1 46.3 -61.0 -44.3 52.4 11.9 6.4 50 50 A D H > S+ 0 0 65 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.914 113.2 50.9 -65.9 -40.8 49.2 10.6 8.0 51 51 A c H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 5,-0.4 0.942 113.2 44.0 -59.4 -47.8 49.0 13.8 10.1 52 52 A L H X S+ 0 0 81 -4,-2.6 4,-2.0 1,-0.2 5,-0.4 0.888 112.6 52.0 -68.1 -39.8 49.4 16.1 7.2 53 53 A R H < S+ 0 0 158 -4,-2.6 4,-0.2 -5,-0.2 -1,-0.2 0.892 118.9 36.1 -59.9 -43.4 47.0 14.2 5.0 54 54 A T H < S+ 0 0 56 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.902 135.5 16.4 -79.0 -42.6 44.3 14.2 7.7 55 55 A a H < S+ 0 0 0 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.534 102.2 80.6-110.9 -12.5 44.8 17.6 9.2 56 56 A G S < S+ 0 0 30 -4,-2.0 2,-0.2 -5,-0.4 -3,-0.1 0.806 71.9 100.2 -73.7 -26.7 46.9 19.8 6.9 57 57 A G 0 0 45 -5,-0.4 -4,-0.0 -4,-0.2 0, 0.0 -0.441 360.0 360.0 -73.3 137.3 44.0 20.7 4.6 58 58 A A 0 0 132 -2,-0.2 -1,-0.1 -57,-0.1 -2,-0.0 0.402 360.0 360.0 -27.0 360.0 42.1 24.0 4.7