==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-NOV-00 1G6X . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.ADDLAGATTA,H.CZAPINSKA,S.KRZYWDA,J.OTLEWSKI,M.JASKOLSKI . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4103.0 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 0.000 360.0 360.0 360.0 148.4 39.2 21.0 8.3 2 2 A P > - 0 0 49 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.348 360.0-130.2 -64.3 137.5 37.9 18.3 10.7 3 3 A D G > S+ 0 0 130 1,-0.3 3,-2.2 2,-0.2 4,-0.3 0.844 104.4 62.9 -56.3 -36.4 37.1 19.7 14.1 4 4 A F G > S+ 0 0 43 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.758 91.7 67.3 -66.5 -19.4 39.0 17.0 15.9 5 5 A a G < S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.2 20,-0.2 0.591 94.2 59.5 -67.7 -17.2 42.2 18.3 14.3 6 6 A L G < S+ 0 0 94 -3,-2.2 -1,-0.2 -4,-0.3 -2,-0.2 0.436 83.6 103.5 -90.8 -9.0 41.9 21.5 16.3 7 7 A E S < S- 0 0 111 -3,-1.1 16,-0.1 -4,-0.3 18,-0.1 -0.512 80.5-103.7 -75.1 148.6 42.0 19.7 19.7 8 8 A P - 0 0 94 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.314 47.9 -88.9 -63.9 153.5 45.2 19.8 21.7 9 9 A P - 0 0 54 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.364 39.9-146.2 -64.5 148.5 47.4 16.7 21.8 10 10 A Y + 0 0 82 33,-0.3 31,-0.3 1,-0.1 26,-0.1 -0.923 23.0 176.2-126.8 104.1 46.4 14.2 24.5 11 11 A A - 0 0 44 -2,-0.5 25,-2.5 24,-0.2 27,-0.4 0.803 34.0-159.5 -70.3 -36.8 49.2 12.1 26.1 12 12 A G - 0 0 27 1,-0.2 -1,-0.1 23,-0.1 27,-0.1 -0.078 31.9 -66.6 72.4-176.3 46.8 10.5 28.5 13 13 A A S S+ 0 0 89 25,-0.1 -1,-0.2 2,-0.0 26,-0.1 0.588 92.4 102.6 -89.4 -17.9 47.5 8.8 31.8 14 14 A b - 0 0 51 24,-0.3 23,-0.1 -3,-0.2 24,-0.1 -0.221 68.5-126.6 -75.4 168.0 49.5 5.7 30.8 15 15 A R + 0 0 249 22,-0.1 22,-0.2 2,-0.1 -1,-0.1 0.325 65.4 110.8-110.9 19.0 53.2 5.4 31.1 16 16 A A - 0 0 49 20,-2.2 2,-0.5 1,-0.0 22,-0.1 -0.271 59.9-136.8 -79.5 163.7 54.5 4.4 27.7 17 17 A R + 0 0 202 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.872 36.1 163.0-123.4 92.9 56.6 6.8 25.6 18 18 A I E -A 35 0A 57 17,-2.1 17,-3.1 -2,-0.5 2,-0.5 -0.961 35.3-131.8-118.3 121.0 55.2 6.4 22.0 19 19 A I E +A 34 0A 85 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.649 38.5 163.5 -80.5 124.5 56.0 9.1 19.4 20 20 A R E -A 33 0A 44 13,-2.6 13,-2.4 -2,-0.5 2,-0.4 -0.808 31.3-117.0-130.3 171.9 52.9 10.2 17.6 21 21 A Y E -AB 32 45A 68 24,-2.5 24,-2.4 -2,-0.3 2,-0.3 -0.890 24.0-177.5-113.6 146.8 51.8 13.1 15.4 22 22 A F E -A 31 0A 21 9,-2.5 9,-2.7 -2,-0.4 2,-0.6 -0.979 32.1-111.0-136.1 152.6 49.2 15.8 16.0 23 23 A Y E -A 30 0A 14 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.744 23.4-154.2 -82.6 122.1 48.0 18.7 13.9 24 24 A N E >> -A 29 0A 40 5,-2.7 4,-2.1 -2,-0.6 5,-1.4 -0.883 7.7-167.9 -95.0 102.7 49.0 22.0 15.4 25 25 A A T 45S+ 0 0 45 -2,-0.8 -1,-0.2 -20,-0.2 -19,-0.1 0.811 83.1 52.4 -74.6 -25.7 46.4 24.3 14.0 26 26 A K T 45S+ 0 0 203 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.933 118.9 36.8 -66.9 -47.2 48.1 27.6 15.1 27 27 A A T 45S- 0 0 52 2,-0.2 -2,-0.2 1,-0.0 -1,-0.2 0.768 104.5-133.6 -74.9 -25.8 51.4 26.5 13.4 28 28 A G T <5 + 0 0 37 -4,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.851 69.3 77.6 68.3 43.5 49.6 24.8 10.4 29 29 A L E S- 0 0 36 -26,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.990 72.8-119.2-149.7 157.7 52.8 9.2 10.7 48 48 A A H > S+ 0 0 36 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.881 114.0 57.5 -61.2 -40.7 53.2 12.8 9.5 49 49 A E H > S+ 0 0 126 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.921 107.1 45.7 -59.1 -46.5 51.6 11.7 6.2 50 50 A D H > S+ 0 0 64 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.918 114.1 50.0 -65.6 -41.3 48.4 10.4 7.8 51 51 A c H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 5,-0.3 0.931 114.2 43.5 -59.2 -48.1 48.2 13.5 10.0 52 52 A L H X S+ 0 0 86 -4,-2.8 4,-2.3 1,-0.2 5,-0.4 0.888 111.7 53.2 -69.6 -41.0 48.6 15.9 7.0 53 53 A R H < S+ 0 0 173 -4,-2.7 4,-0.2 -5,-0.2 -1,-0.2 0.893 119.5 35.7 -57.8 -40.4 46.2 13.9 4.8 54 54 A T H < S+ 0 0 54 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.906 133.3 20.3 -77.6 -45.0 43.5 14.1 7.4 55 55 A a H < S+ 0 0 0 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.513 100.8 78.0-112.1 -9.2 44.1 17.5 9.0 56 56 A G < + 0 0 30 -4,-2.3 -3,-0.1 -5,-0.3 -1,-0.1 0.821 69.0 93.1 -81.9 -25.0 46.0 19.8 6.6 57 57 A G 0 0 50 -5,-0.4 -4,-0.0 -4,-0.2 0, 0.0 -0.363 360.0 360.0 -73.3 144.4 43.4 20.9 4.1 58 58 A A 0 0 128 -57,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 -0.133 360.0 360.0 -46.3 360.0 41.6 24.1 4.8