==== 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 1UUA . 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) . 4139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 23 41.1 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 . 8 14.3 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 . 4 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.6 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 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 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 0 125 0, 0.0 40,-0.1 0, 0.0 52,-0.1 0.000 360.0 360.0 360.0 152.1 -7.2 14.8 3.6 2 2 A F + 0 0 80 50,-0.1 19,-0.2 38,-0.1 40,-0.1 -0.365 360.0 70.9-129.7 52.0 -6.1 11.2 2.7 3 3 A a S S+ 0 0 26 50,-0.1 20,-0.4 17,-0.1 50,-0.1 0.603 105.2 27.4-128.9 -51.1 -8.9 10.1 0.2 4 4 A L S S+ 0 0 108 18,-0.1 -2,-0.1 19,-0.1 18,-0.0 0.267 98.4 107.7-100.6 8.4 -8.4 12.0 -3.1 5 5 A E S S- 0 0 82 1,-0.1 16,-0.1 17,-0.0 18,-0.1 -0.677 70.5-118.2 -89.9 141.2 -4.6 12.5 -2.6 6 6 A P - 0 0 93 0, 0.0 35,-0.1 0, 0.0 -1,-0.1 -0.327 39.1 -84.0 -75.7 159.4 -2.1 10.4 -4.7 7 7 A P - 0 0 47 0, 0.0 3,-0.2 0, 0.0 35,-0.1 -0.255 24.7-143.8 -63.1 148.1 0.5 7.9 -3.2 8 8 A Y + 0 0 117 33,-0.3 30,-0.1 1,-0.2 26,-0.1 -0.308 49.2 139.7-107.8 45.9 3.9 9.1 -1.9 9 9 A T > + 0 0 49 1,-0.1 3,-1.4 28,-0.1 -1,-0.2 0.912 26.8 158.0 -54.2 -48.2 5.9 6.1 -3.1 10 10 A G T 3 - 0 0 51 -3,-0.2 -1,-0.1 1,-0.2 27,-0.0 -0.132 69.2 -35.0 54.7-150.9 8.9 8.3 -4.1 11 11 A P T 3 S+ 0 0 111 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.206 127.8 70.1 -87.8 15.7 12.4 6.7 -4.4 12 12 A b < + 0 0 38 -3,-1.4 25,-0.2 22,-0.0 2,-0.2 -0.960 49.7 119.7-140.9 120.2 11.6 4.4 -1.5 13 13 A K - 0 0 44 -2,-0.4 21,-0.2 21,-0.1 19,-0.1 -0.606 33.5-164.9-179.2 108.3 9.2 1.4 -1.4 14 14 A A - 0 0 47 19,-0.7 2,-0.1 -2,-0.2 18,-0.1 0.486 52.4 -58.2 -76.7-141.8 10.2 -2.2 -0.6 15 15 A R S S+ 0 0 202 17,-0.1 2,-0.4 1,-0.1 19,-0.1 -0.273 98.2 105.3-104.5 46.1 8.1 -5.4 -1.2 16 16 A I - 0 0 87 17,-0.5 17,-3.2 -2,-0.1 2,-0.1 -0.810 53.6-163.2-129.0 90.6 5.0 -4.5 0.9 17 17 A I E +A 32 0A 101 -2,-0.4 15,-0.4 15,-0.3 2,-0.2 -0.451 15.0 168.1 -76.5 144.7 2.0 -3.6 -1.3 18 18 A R E -A 31 0A 49 13,-6.2 13,-1.9 -2,-0.1 2,-0.3 -0.497 29.8 -92.4-134.2-160.3 -0.9 -1.7 0.3 19 19 A Y E +AB 30 43A 83 24,-3.3 24,-2.3 11,-0.3 2,-0.3 -0.977 27.8 178.9-132.8 147.2 -4.1 0.2 -0.9 20 20 A F E -A 29 0A 23 9,-2.1 9,-1.7 -2,-0.3 2,-0.6 -0.994 31.5-115.4-145.0 141.9 -5.0 3.8 -1.7 21 21 A Y E -A 28 0A 45 -2,-0.3 2,-1.0 7,-0.3 7,-0.3 -0.700 19.4-156.3 -84.5 120.7 -8.2 5.4 -2.8 22 22 A N >> - 0 0 42 5,-2.4 4,-2.5 -2,-0.6 3,-1.6 -0.815 2.2-159.5 -97.0 95.8 -8.1 7.0 -6.3 23 23 A A T 34 S+ 0 0 58 -2,-1.0 -1,-0.1 -20,-0.4 -19,-0.1 0.617 93.4 50.4 -50.9 -14.2 -10.9 9.6 -6.3 24 24 A K T 34 S+ 0 0 214 3,-0.1 -1,-0.3 -20,-0.0 -20,-0.0 0.715 113.3 43.0 -95.9 -26.7 -10.8 9.5 -10.2 25 25 A A T <4 S- 0 0 60 -3,-1.6 -2,-0.2 2,-0.2 3,-0.1 0.881 101.1-127.8 -85.1 -44.8 -11.0 5.6 -10.4 26 26 A G S < S+ 0 0 35 -4,-2.5 2,-0.3 1,-0.4 -3,-0.1 0.286 76.6 60.1 112.7 -8.3 -13.7 5.0 -7.8 27 27 A L S S- 0 0 74 -5,-0.4 -5,-2.4 -7,-0.1 2,-0.8 -0.858 90.2 -89.2-141.6 175.3 -11.8 2.4 -5.7 28 28 A c E -A 21 0A 10 -7,-0.3 -7,-0.3 -2,-0.3 2,-0.1 -0.808 44.5-154.4 -94.4 102.9 -8.7 1.8 -3.6 29 29 A Q E -A 20 0A 100 -9,-1.7 -9,-2.1 -2,-0.8 2,-0.5 -0.472 22.5-102.9 -79.8 148.4 -5.9 0.5 -5.9 30 30 A T E +A 19 0A 71 -11,-0.2 2,-0.3 -2,-0.1 -11,-0.3 -0.614 50.0 158.1 -78.4 122.0 -3.0 -1.6 -4.7 31 31 A F E -A 18 0A 17 -13,-1.9 -13,-6.2 -2,-0.5 2,-0.0 -0.947 39.1-101.1-138.8 154.0 0.3 0.2 -4.2 32 32 A V E -A 17 0A 38 -15,-0.4 2,-0.3 -2,-0.3 -15,-0.3 -0.280 27.5-133.4 -76.9 163.7 3.4 -0.6 -2.1 33 33 A Y - 0 0 66 -17,-3.2 -19,-0.7 5,-0.0 -17,-0.5 -0.889 15.4-147.6-117.5 146.5 4.4 1.0 1.3 34 34 A G - 0 0 2 -2,-0.3 4,-0.1 -21,-0.2 -21,-0.1 -0.879 16.6-156.6-119.1 151.2 7.8 2.3 2.3 35 35 A G S S+ 0 0 78 -2,-0.3 -1,-0.1 2,-0.1 -22,-0.0 0.595 96.4 53.2 -95.2 -15.0 9.7 2.4 5.6 36 36 A b S S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -23,-0.1 0.803 125.9 18.7 -87.9 -34.8 11.9 5.4 4.5 37 37 A R S S+ 0 0 112 -25,-0.2 -2,-0.1 -28,-0.1 -28,-0.1 0.874 79.6 161.3 -97.3 -72.1 9.1 7.7 3.5 38 38 A A - 0 0 41 -30,-0.1 2,-0.2 -4,-0.1 -3,-0.1 0.860 14.8-179.5 47.5 118.0 5.8 6.5 5.1 39 39 A K - 0 0 111 2,-0.1 3,-0.1 -5,-0.1 -1,-0.1 -0.634 39.9 -96.0-131.7-173.2 2.9 9.0 5.2 40 40 A R S S+ 0 0 182 -2,-0.2 2,-2.4 1,-0.2 -38,-0.1 0.912 102.7 76.3 -75.5 -47.8 -0.7 9.4 6.4 41 41 A N S S+ 0 0 18 -40,-0.1 2,-0.3 -35,-0.1 -33,-0.3 -0.412 73.8 109.3 -70.0 76.6 -2.5 8.7 3.1 42 42 A N - 0 0 17 -2,-2.4 2,-0.4 -35,-0.1 -22,-0.2 -0.945 42.2-174.8-154.7 128.5 -2.0 4.9 3.2 43 43 A F B -B 19 0A 25 -24,-2.3 -24,-3.3 -2,-0.3 3,-0.1 -0.990 17.0-161.9-130.0 135.2 -4.4 2.0 3.9 44 44 A K S S+ 0 0 121 -2,-0.4 2,-0.4 -26,-0.2 -1,-0.1 0.852 81.5 46.6 -80.1 -38.9 -3.7 -1.7 4.2 45 45 A S > - 0 0 50 1,-0.1 4,-1.8 -26,-0.1 -1,-0.1 -0.896 69.6-143.3-111.9 138.5 -7.3 -2.9 3.5 46 46 A A H > S+ 0 0 25 -2,-0.4 4,-2.5 2,-0.2 5,-0.3 0.806 103.1 57.3 -63.6 -31.6 -9.7 -1.7 0.7 47 47 A E H > S+ 0 0 141 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.973 113.6 35.7 -63.6 -56.9 -12.6 -1.9 3.2 48 48 A D H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 5,-0.3 0.748 115.6 60.5 -68.7 -24.1 -11.1 0.5 5.8 49 49 A c H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 5,-0.4 0.963 113.7 32.0 -66.8 -54.9 -9.6 2.5 2.8 50 50 A M H X>S+ 0 0 78 -4,-2.5 4,-1.3 3,-0.2 5,-0.8 0.783 120.9 53.1 -73.3 -30.4 -13.0 3.3 1.2 51 51 A R H <5S+ 0 0 197 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.852 117.4 35.6 -74.0 -37.7 -14.8 3.4 4.6 52 52 A T H <5S+ 0 0 77 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.810 130.0 33.2 -85.9 -33.8 -12.3 5.9 6.2 53 53 A a H <5S+ 0 0 20 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.2 0.912 138.7 4.9 -87.0 -50.1 -11.7 8.0 3.0 54 54 A G T <5 + 0 0 45 -4,-1.3 -3,-0.2 -5,-0.4 -4,-0.1 0.708 59.3 176.0 -98.1-101.2 -15.1 7.7 1.3 55 55 A G < 0 0 45 -5,-0.8 -1,-0.1 1,-0.0 -4,-0.1 -0.397 360.0 360.0 124.3 -54.9 -18.1 6.0 3.1 56 56 A A 0 0 179 -6,-0.1 -5,-0.1 -5,-0.0 -1,-0.0 -0.247 360.0 360.0 64.2 360.0 -21.0 6.6 0.6