==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-APR-02 1LD5 . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.CIERPICKI,J.OTLEWSKI . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4307.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 29 50.0 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 15.5 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 . 7 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.9 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 . 0 0.0 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 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 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 0 206 0, 0.0 54,-0.1 0, 0.0 55,-0.1 0.000 360.0 360.0 360.0 85.3 -5.3 -13.1 -0.8 2 2 A P > - 0 0 41 0, 0.0 3,-0.9 0, 0.0 4,-0.5 -0.241 360.0-110.7 -66.2 156.2 -8.1 -10.8 0.3 3 3 A D G > S+ 0 0 143 1,-0.3 3,-2.8 2,-0.2 52,-0.0 0.947 118.2 53.3 -50.8 -57.8 -10.1 -8.8 -2.3 4 4 A F G > S+ 0 0 56 1,-0.3 3,-2.5 2,-0.2 -1,-0.3 0.747 91.5 76.8 -52.6 -24.8 -8.7 -5.4 -1.2 5 5 A a G < S+ 0 0 0 -3,-0.9 18,-0.3 1,-0.3 -1,-0.3 0.812 91.2 55.5 -57.2 -27.1 -5.2 -6.9 -1.7 6 6 A L G < S+ 0 0 102 -3,-2.8 -1,-0.3 -4,-0.5 -2,-0.2 0.121 85.3 113.7 -91.3 20.3 -5.9 -6.4 -5.4 7 7 A E < - 0 0 43 -3,-2.5 16,-0.4 1,-0.0 -3,-0.0 -0.832 69.8-120.6 -97.6 124.8 -6.5 -2.7 -4.8 8 8 A P - 0 0 93 0, 0.0 35,-0.4 0, 0.0 34,-0.1 -0.150 35.8 -94.1 -58.5 155.8 -4.1 -0.2 -6.3 9 9 A P - 0 0 44 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.310 32.6-146.5 -70.4 154.5 -2.1 2.2 -4.1 10 10 A Y + 0 0 105 33,-0.2 31,-0.4 1,-0.1 28,-0.1 -0.940 23.7 171.5-130.8 111.6 -3.4 5.7 -3.4 11 11 A T - 0 0 58 -2,-0.5 25,-1.4 24,-0.2 27,-0.5 0.604 35.3-153.5 -89.9 -15.0 -1.1 8.6 -2.9 12 12 A G - 0 0 21 1,-0.2 24,-0.1 27,-0.2 27,-0.1 0.266 32.2 -81.1 58.5 165.2 -3.8 11.2 -3.0 13 13 A P S S+ 0 0 118 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.147 90.2 120.0 -88.2 19.9 -3.3 14.9 -4.1 14 14 A b S S- 0 0 57 -3,-0.5 2,-0.6 24,-0.1 23,-0.1 -0.154 71.1-113.4 -77.4 175.9 -2.0 15.9 -0.7 15 15 A R S S+ 0 0 237 21,-0.1 2,-0.2 22,-0.1 -1,-0.1 -0.711 71.0 103.8-114.5 78.3 1.5 17.4 0.1 16 16 A V - 0 0 77 -2,-0.6 2,-0.2 18,-0.1 21,-0.1 -0.836 60.1-131.7-143.8 179.1 3.3 14.7 2.1 17 17 A R + 0 0 195 -2,-0.2 2,-0.4 19,-0.1 19,-0.2 -0.678 37.4 157.6-142.0 83.5 6.0 12.1 1.8 18 18 A I E -A 35 0A 39 17,-3.2 17,-1.9 -2,-0.2 2,-1.1 -0.883 36.8-139.4-112.5 140.7 5.0 8.7 3.3 19 19 A I E +A 34 0A 98 -2,-0.4 15,-0.2 15,-0.2 2,-0.1 -0.735 36.2 169.9 -99.4 87.3 6.5 5.3 2.5 20 20 A R E -A 33 0A 56 13,-2.0 13,-1.7 -2,-1.1 2,-0.3 -0.427 24.5-129.0 -92.8 169.3 3.5 3.0 2.3 21 21 A Y E +AB 32 45A 58 24,-2.0 24,-2.3 11,-0.2 2,-0.3 -0.895 26.1 169.2-121.0 151.8 3.3 -0.6 1.1 22 22 A F E -A 31 0A 26 9,-2.7 9,-1.5 -2,-0.3 2,-0.8 -0.910 40.2 -94.9-149.1 175.0 1.0 -2.3 -1.4 23 23 A Y E -A 30 0A 54 -16,-0.4 2,-0.4 -18,-0.3 7,-0.2 -0.836 34.8-152.6-102.3 101.6 0.5 -5.6 -3.3 24 24 A N > - 0 0 29 5,-2.1 4,-1.4 -2,-0.8 5,-0.1 -0.598 5.3-159.5 -75.9 122.1 1.9 -5.3 -6.8 25 25 A A T 4 S+ 0 0 86 -2,-0.4 -1,-0.1 2,-0.2 5,-0.1 0.317 90.6 53.7 -84.3 9.8 0.1 -7.6 -9.2 26 26 A K T 4 S+ 0 0 196 3,-0.2 -1,-0.2 0, 0.0 -2,-0.0 0.750 120.7 26.8-107.3 -42.0 3.1 -7.4 -11.6 27 27 A A T 4 S- 0 0 48 2,-0.3 -2,-0.2 0, 0.0 3,-0.1 0.576 96.7-137.6 -95.1 -14.3 5.9 -8.4 -9.2 28 28 A G S < S+ 0 0 38 -4,-1.4 2,-0.2 1,-0.3 -3,-0.1 0.444 72.5 95.7 71.3 -1.8 3.5 -10.4 -7.1 29 29 A L S S- 0 0 93 -5,-0.1 -5,-2.1 28,-0.1 2,-0.5 -0.689 86.2 -90.8-115.8 169.3 5.2 -8.9 -4.0 30 30 A c E -A 23 0A 21 -7,-0.2 -7,-0.3 -2,-0.2 2,-0.2 -0.706 46.7-177.1 -85.4 123.1 4.5 -6.0 -1.8 31 31 A Q E -A 22 0A 80 -9,-1.5 -9,-2.7 -2,-0.5 2,-0.2 -0.683 18.5-119.0-115.3 169.2 6.2 -2.7 -2.9 32 32 A T E -A 21 0A 68 -11,-0.2 2,-0.3 -2,-0.2 -11,-0.2 -0.606 23.1-173.5-105.7 167.4 6.3 0.8 -1.4 33 33 A F E -A 20 0A 24 -13,-1.7 -13,-2.0 -2,-0.2 2,-1.9 -0.987 38.2-100.9-157.5 156.9 5.2 4.2 -2.7 34 34 A V E -A 19 0A 90 -2,-0.3 -15,-0.2 -15,-0.2 -18,-0.1 -0.505 46.7-169.1 -83.0 72.4 5.4 7.9 -1.7 35 35 A Y E -A 18 0A 20 -2,-1.9 -17,-3.2 -17,-1.9 -24,-0.2 -0.308 14.9-152.1 -62.8 139.8 1.9 8.3 -0.2 36 36 A G - 0 0 3 -25,-1.4 -21,-0.1 -19,-0.2 -1,-0.1 0.171 40.3-106.1-105.0 21.1 0.9 11.9 0.4 37 37 A G S S+ 0 0 35 1,-0.2 2,-0.6 -23,-0.1 -25,-0.1 0.737 78.2 131.4 66.3 22.3 -1.6 11.4 3.3 38 38 A b S S- 0 0 26 -27,-0.5 -1,-0.2 1,-0.2 -2,-0.2 -0.928 82.7 -32.5-115.3 115.7 -4.6 12.0 1.2 39 39 A R S S- 0 0 178 -2,-0.6 -27,-0.2 1,-0.2 -1,-0.2 0.906 77.2-145.1 44.5 56.0 -7.5 9.6 1.3 40 40 A A - 0 0 35 -29,-0.1 -1,-0.2 -3,-0.1 4,-0.1 -0.252 14.4-136.8 -51.8 124.8 -5.3 6.5 2.0 41 41 A K - 0 0 84 -31,-0.4 3,-0.2 -3,-0.2 -1,-0.1 0.013 24.7 -96.1 -73.9-174.1 -6.8 3.5 0.2 42 42 A R S S+ 0 0 179 1,-0.2 2,-2.1 -34,-0.1 -1,-0.1 0.864 115.6 67.0 -74.3 -38.6 -7.2 0.0 1.6 43 43 A N S S+ 0 0 0 -35,-0.4 2,-0.3 -39,-0.1 -1,-0.2 -0.431 76.8 109.1 -83.4 64.3 -4.0 -1.3 0.0 44 44 A N + 0 0 25 -2,-2.1 2,-0.2 -3,-0.2 -22,-0.2 -0.800 42.3 177.2-143.9 97.5 -1.8 0.9 2.2 45 45 A F B -B 21 0A 13 -24,-2.3 -24,-2.0 -2,-0.3 3,-0.1 -0.670 33.8-134.0-101.1 156.3 0.3 -0.7 4.9 46 46 A K S S+ 0 0 147 -2,-0.2 2,-0.3 -26,-0.2 -27,-0.1 0.632 89.8 15.3 -81.2 -14.8 2.8 1.0 7.2 47 47 A S S > S- 0 0 39 -26,-0.1 4,-2.0 1,-0.1 -1,-0.2 -0.994 76.1-111.5-156.6 156.4 5.4 -1.7 6.6 48 48 A A H > S+ 0 0 23 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.825 119.5 56.2 -57.5 -31.5 6.2 -4.6 4.2 49 49 A E H > S+ 0 0 133 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.925 103.7 51.0 -67.8 -44.4 5.5 -6.9 7.2 50 50 A D H > S+ 0 0 65 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.897 109.4 54.5 -59.0 -38.5 2.0 -5.5 7.7 51 51 A c H >X>S+ 0 0 0 -4,-2.0 4,-3.3 2,-0.2 3,-1.5 0.989 112.6 38.4 -57.1 -65.6 1.5 -6.1 4.0 52 52 A L H 3X5S+ 0 0 80 -4,-2.3 4,-1.2 1,-0.3 -1,-0.2 0.838 115.3 57.4 -55.3 -32.0 2.4 -9.8 4.1 53 53 A R H 3<5S+ 0 0 210 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.779 116.0 34.6 -69.7 -27.1 0.5 -9.9 7.4 54 54 A T H <<5S+ 0 0 57 -4,-1.6 -2,-0.2 -3,-1.5 -3,-0.2 0.869 135.6 19.7 -94.5 -47.3 -2.6 -8.6 5.7 55 55 A a H <5S- 0 0 7 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.588 97.0-132.3-100.1 -13.8 -2.6 -10.2 2.2 56 56 A G << + 0 0 49 -4,-1.2 -4,-0.1 -5,-0.7 -3,-0.1 0.945 31.8 179.1 60.0 93.4 -0.1 -13.0 3.0 57 57 A G 0 0 26 1,-0.1 -28,-0.1 -56,-0.0 -34,-0.0 0.659 360.0 360.0 -90.6-112.0 2.5 -13.1 0.3 58 58 A A 0 0 173 0, 0.0 -1,-0.1 0, 0.0 -29,-0.1 0.322 360.0 360.0 60.5 360.0 5.4 -15.6 0.2