==== 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 PROTEINASE INHIBITOR (TRYPSIN) 13-MAY-87 6PTI . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR PRECURSOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.WLODAWER . 56 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4026.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 27 48.2 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 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.8 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 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.8 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 0 161 0, 0.0 54,-0.1 0, 0.0 53,-0.0 0.000 360.0 360.0 360.0 127.2 12.1 -5.6 10.5 2 2 A P > - 0 0 55 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.250 360.0-118.9 -61.5 149.0 9.2 -6.2 8.2 3 3 A D G > S+ 0 0 148 1,-0.3 3,-2.0 2,-0.2 4,-0.3 0.791 108.7 72.2 -58.5 -29.4 9.8 -7.0 4.5 4 4 A F G > S+ 0 0 42 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.752 81.8 72.7 -62.6 -20.0 7.8 -4.0 3.5 5 5 A a G < S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.3 20,-0.3 0.686 93.8 53.8 -65.1 -24.3 10.7 -1.8 4.7 6 6 A L G < S+ 0 0 114 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.440 86.6 100.9 -89.6 -1.9 12.8 -2.9 1.7 7 7 A E S < S- 0 0 97 -3,-1.3 16,-0.1 -4,-0.3 18,-0.1 -0.530 80.6-106.9 -84.1 150.7 10.2 -1.9 -0.9 8 8 A P - 0 0 102 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.356 44.8 -91.7 -68.9 157.1 10.6 1.4 -2.8 9 9 A P - 0 0 47 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.338 36.8-140.2 -66.4 156.4 8.3 4.3 -1.8 10 10 A Y - 0 0 84 33,-0.3 31,-0.3 1,-0.2 26,-0.1 -0.973 16.0-171.3-129.2 117.7 5.1 4.7 -3.8 11 11 A T - 0 0 69 -2,-0.5 25,-2.7 24,-0.2 27,-0.4 0.884 31.6-159.8 -74.3 -41.9 3.7 8.1 -4.8 12 12 A G - 0 0 22 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.144 33.8 -68.2 86.2 176.0 0.3 6.9 -6.0 13 13 A P S S+ 0 0 85 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.535 94.3 102.0 -86.4 -7.0 -2.2 8.5 -8.4 14 14 A b - 0 0 53 24,-0.4 23,-0.2 -3,-0.3 24,-0.1 -0.279 68.0-131.3 -81.8 165.3 -3.4 11.5 -6.2 15 15 A K + 0 0 194 22,-0.1 22,-0.2 2,-0.0 -1,-0.1 0.287 63.2 108.9-104.4 9.2 -2.2 15.0 -6.8 16 16 A A - 0 0 47 20,-2.8 2,-0.3 1,-0.1 22,-0.1 -0.245 62.2-133.7 -76.2 172.0 -1.1 16.4 -3.4 17 17 A R + 0 0 206 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.703 38.0 165.3-127.8 76.7 2.5 17.0 -2.5 18 18 A I E -A 35 0A 60 17,-2.5 17,-3.7 -2,-0.3 2,-0.6 -0.844 34.1-133.1 -98.0 124.0 2.7 15.5 1.0 19 19 A I E +A 34 0A 97 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.671 35.6 171.0 -81.6 123.2 6.2 14.8 2.4 20 20 A R E -A 33 0A 43 13,-2.6 13,-2.2 -2,-0.6 2,-0.3 -0.780 28.5-117.6-128.0 162.8 6.3 11.3 3.9 21 21 A Y E +AB 32 45A 72 24,-2.7 24,-2.3 -2,-0.3 2,-0.3 -0.796 27.5 177.8-107.0 148.8 9.2 9.1 5.3 22 22 A F E -A 31 0A 24 9,-2.3 9,-2.4 -2,-0.3 2,-0.5 -0.989 34.8-106.8-144.5 151.5 10.3 5.8 3.9 23 23 A Y E -A 30 0A 16 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.697 25.4-159.5 -83.9 126.1 13.1 3.4 5.0 24 24 A N E >> -A 29 0A 41 5,-2.2 4,-2.0 -2,-0.5 5,-1.0 -0.914 1.8-165.2-106.1 100.5 16.0 3.5 2.5 25 25 A A T 45S+ 0 0 47 -2,-0.8 -1,-0.2 -20,-0.3 -19,-0.1 0.779 85.3 57.1 -62.3 -28.0 17.8 0.2 3.2 26 26 A K T 45S+ 0 0 202 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.932 115.3 35.6 -66.1 -42.2 20.9 1.2 1.2 27 27 A A T 45S- 0 0 56 2,-0.2 -2,-0.2 -3,-0.2 -1,-0.2 0.762 101.4-133.8 -82.9 -23.1 21.4 4.4 3.4 28 28 A G T <5S+ 0 0 34 -4,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.727 74.4 82.6 77.3 17.8 20.2 2.6 6.6 29 29 A L E S- 0 0 25 1,-0.1 4,-1.9 -26,-0.1 5,-0.1 -0.965 74.4-117.2-146.5 161.7 7.6 11.0 10.9 48 48 A A H > S+ 0 0 30 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.861 115.3 56.0 -61.7 -35.9 11.2 9.9 10.8 49 49 A E H > S+ 0 0 102 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.917 106.3 46.6 -62.9 -49.4 10.7 8.4 14.3 50 50 A D H > S+ 0 0 76 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.880 115.5 49.2 -58.0 -44.3 7.7 6.2 13.4 51 51 A c H X S+ 0 0 0 -4,-1.9 4,-3.0 2,-0.2 5,-0.4 0.924 114.4 43.1 -61.9 -49.0 9.7 5.1 10.4 52 52 A M H X S+ 0 0 70 -4,-3.1 4,-1.7 1,-0.2 -2,-0.2 0.872 110.1 55.3 -68.9 -37.5 12.9 4.3 12.4 53 53 A R H < S+ 0 0 192 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.835 119.7 34.2 -65.9 -24.5 11.0 2.6 15.2 54 54 A T H < S+ 0 0 61 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.863 135.7 17.9 -93.1 -47.3 9.4 0.2 12.6 55 55 A a H < 0 0 0 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.495 360.0 360.0-106.7 -11.2 12.1 -0.3 10.0 56 56 A G < 0 0 61 -4,-1.7 -27,-0.1 -5,-0.4 -4,-0.0 -0.205 360.0 360.0 -69.6 360.0 15.3 0.8 11.8