==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER INHIBITOR 17-DEC-03 1UUB . COMPND 2 MOLECULE: BOVINE PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR W.ZHANG,C.B.NIELSEN,P.E.HANSEN . 56 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3631.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 30 53.6 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 . 9 16.1 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 . 1 1.8 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 . 7 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 5.4 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 . 2 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 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 D 0 0 39 0, 0.0 7,-0.4 0, 0.0 40,-0.1 0.000 360.0 360.0 360.0 -37.9 -2.2 6.8 3.5 2 2 A F + 0 0 56 5,-0.1 19,-0.3 18,-0.1 40,-0.1 0.450 360.0 8.1-130.4 -19.9 -4.6 4.0 4.1 3 3 A a S S- 0 0 23 17,-0.1 20,-2.8 19,-0.1 24,-0.1 0.516 138.1 -14.4-141.5 -21.8 -8.0 5.5 3.3 4 4 A L S S+ 0 0 93 18,-0.2 20,-0.1 19,-0.1 23,-0.0 0.397 102.1 88.1-150.1 -53.3 -7.6 9.0 1.8 5 5 A E S S- 0 0 108 1,-0.2 16,-0.1 18,-0.0 -1,-0.1 0.000 98.1 -64.7 -55.6 161.5 -4.1 10.6 2.2 6 6 A P - 0 0 99 0, 0.0 -1,-0.2 0, 0.0 16,-0.0 -0.371 58.1-131.2 -58.6 105.8 -1.3 9.9 -0.5 7 7 A P - 0 0 27 0, 0.0 2,-0.7 0, 0.0 -5,-0.1 -0.252 21.5-109.8 -58.6 140.4 -0.5 6.1 -0.4 8 8 A Y + 0 0 100 -7,-0.4 26,-0.2 1,-0.2 27,-0.1 -0.651 42.6 167.1 -78.7 108.8 3.2 5.1 -0.2 9 9 A T S S+ 0 0 76 -2,-0.7 7,-0.8 24,-0.2 24,-0.2 0.599 77.2 3.5 -96.8 -16.2 4.2 3.6 -3.6 10 10 A G + 0 0 37 5,-0.2 25,-0.2 23,-0.0 -1,-0.1 -0.116 69.1 139.0-168.4 62.6 8.0 3.6 -3.1 11 11 A P S S+ 0 0 61 0, 0.0 24,-0.2 0, 0.0 25,-0.1 0.856 95.1 1.2 -78.3 -36.4 9.4 4.8 0.3 12 12 A b S S+ 0 0 89 22,-1.4 23,-0.4 23,-0.0 -2,-0.0 0.751 132.8 33.4-114.2 -59.4 12.2 2.1 0.6 13 13 A R S S- 0 0 140 21,-0.7 21,-0.1 1,-0.0 22,-0.1 0.201 95.9 -86.6 -81.2-156.2 12.1 -0.1 -2.6 14 14 A A S S- 0 0 87 1,-0.1 2,-0.2 19,-0.1 20,-0.1 0.953 77.5 -56.1 -80.8 -82.5 11.1 0.8 -6.2 15 15 A A + 0 0 74 18,-0.1 2,-0.3 -5,-0.0 19,-0.2 -0.717 50.9 177.1-172.8 116.8 7.3 0.6 -6.7 16 16 A I B -A 33 0A 47 17,-1.7 17,-1.7 -7,-0.8 2,-0.3 -0.923 16.9-146.1-124.9 147.3 4.9 -2.3 -6.2 17 17 A I + 0 0 100 -2,-0.3 2,-0.2 15,-0.2 13,-0.0 -0.837 35.0 118.4-122.5 160.0 1.0 -2.3 -6.6 18 18 A R - 0 0 84 -2,-0.3 13,-1.1 27,-0.0 2,-0.4 -0.819 65.6 -32.1 179.6-152.1 -2.2 -3.7 -5.2 19 19 A Y E +BC 30 43B 98 24,-2.5 24,-2.4 11,-0.3 11,-0.3 -0.777 50.0 167.6-101.3 139.9 -5.3 -2.1 -3.6 20 20 A F E -B 29 0B 9 9,-0.5 9,-3.2 -2,-0.4 2,-0.6 -0.643 39.6-101.7-126.0-179.6 -5.6 1.0 -1.3 21 21 A Y E +B 28 0B 32 7,-0.3 2,-0.5 -19,-0.3 7,-0.3 -0.937 29.2 178.0-114.4 111.0 -8.6 3.1 -0.1 22 22 A N E >>> -B 27 0B 23 5,-1.3 2,-2.4 -2,-0.6 5,-2.4 -0.528 9.9-178.8-107.9 59.0 -9.1 6.4 -2.0 23 23 A A T 345S+ 0 0 42 -20,-2.8 -19,-0.1 -2,-0.5 -1,-0.1 0.184 71.9 52.2 -47.7 17.7 -12.2 7.4 0.1 24 24 A K T 345S+ 0 0 137 -2,-2.4 -1,-0.2 3,-0.2 -20,-0.1 0.691 112.7 30.1-122.9 -45.9 -12.7 10.6 -1.9 25 25 A A T <45S- 0 0 85 -3,-1.2 -2,-0.1 2,-0.2 3,-0.1 0.960 144.3 -35.9 -81.5 -63.9 -12.7 9.8 -5.7 26 26 A G T <5S- 0 0 60 -4,-0.8 2,-0.3 1,-0.3 -3,-0.2 0.106 82.5-130.4-148.4 13.1 -14.1 6.3 -5.9 27 27 A L E S- 0 0 209 1,-0.2 3,-1.8 -2,-0.1 -1,-0.2 -0.127 97.3 -96.5 -75.4 41.8 7.0 -2.3 6.5 38 38 A A T 3 - 0 0 31 -2,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.652 54.1 -96.7 50.2 18.9 4.7 -2.8 3.4 39 39 A K T 3 - 0 0 56 1,-0.2 2,-4.3 -4,-0.1 -1,-0.3 0.719 48.8-105.0 44.4 29.6 3.0 0.5 4.7 40 40 A S S < S+ 0 0 81 -3,-1.8 -1,-0.2 2,-0.0 2,-0.1 -0.161 101.3 100.5 54.2 -54.2 0.5 -1.9 6.4 41 41 A N + 0 0 0 -2,-4.3 -21,-0.1 -40,-0.1 2,-0.1 -0.398 41.5 141.8 -60.1 124.6 -2.2 -1.0 3.7 42 42 A N + 0 0 55 -2,-0.1 2,-0.2 6,-0.1 -22,-0.2 -0.448 16.9 160.5-172.1 84.2 -2.1 -3.9 1.3 43 43 A F B -C 19 0B 1 -24,-2.4 -24,-2.5 1,-0.1 -11,-0.1 -0.510 24.9-173.8-106.3 176.6 -5.4 -5.0 -0.2 44 44 A K + 0 0 125 1,-0.3 2,-0.2 -26,-0.2 -1,-0.1 0.356 69.4 4.5-148.2 -7.9 -6.4 -7.1 -3.3 45 45 A S S > S- 0 0 49 -26,-0.1 4,-2.3 1,-0.1 -1,-0.3 -0.860 88.6 -74.9-160.1-168.2 -10.2 -6.9 -3.5 46 46 A A H > S+ 0 0 66 -2,-0.2 4,-2.1 2,-0.2 5,-0.1 0.873 126.9 52.1 -71.3 -38.9 -13.4 -5.4 -2.0 47 47 A E H > S+ 0 0 151 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.881 113.4 45.2 -63.5 -40.1 -13.2 -7.7 1.1 48 48 A D H > S+ 0 0 28 2,-0.2 4,-1.6 1,-0.2 6,-0.2 0.969 113.7 47.4 -64.4 -59.3 -9.6 -6.6 1.6 49 49 A c H X>S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 5,-0.9 0.809 115.3 48.4 -51.4 -38.6 -10.2 -2.9 1.1 50 50 A M H X>S+ 0 0 105 -4,-2.1 5,-3.1 3,-0.2 4,-0.7 0.912 105.2 54.4 -73.3 -48.5 -13.2 -3.2 3.5 51 51 A R H <5S+ 0 0 153 -4,-2.3 -2,-0.2 3,-0.2 -1,-0.2 0.796 117.0 39.4 -58.6 -31.2 -11.6 -5.1 6.4 52 52 A T H <5S- 0 0 49 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.934 148.0 -21.2 -84.8 -54.9 -8.9 -2.4 6.6 53 53 A a H <5S+ 0 0 40 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.323 119.2 80.9-140.4 5.7 -10.8 0.9 6.0 54 54 A G T <