==== 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 17-OCT-01 1K6U . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 SYNTHETIC: YES; . AUTHOR I.BOTOS,Z.WU,W.LU,A.WLODAWER . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4042.0 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 . 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 . 7 12.1 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 94 0, 0.0 57,-0.2 0, 0.0 54,-0.2 0.000 360.0 360.0 360.0 148.2 40.0 19.5 8.3 2 2 A P > - 0 0 45 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.383 360.0-111.4 -69.3 155.5 37.8 17.9 10.9 3 3 A D G > S+ 0 0 129 1,-0.3 3,-2.3 2,-0.2 4,-0.3 0.806 112.3 70.6 -57.1 -32.4 37.3 19.7 14.1 4 4 A F G > S+ 0 0 42 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.732 86.5 68.4 -62.2 -22.8 39.2 17.0 16.0 5 5 A a G < S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.2 20,-0.2 0.610 93.7 58.8 -66.8 -13.6 42.4 18.3 14.3 6 6 A L G < S+ 0 0 95 -3,-2.3 -1,-0.2 -4,-0.2 -2,-0.2 0.462 83.4 103.9 -93.3 -7.0 42.0 21.5 16.4 7 7 A E S < S- 0 0 108 -3,-1.1 16,-0.1 -4,-0.3 18,-0.1 -0.482 80.8-104.3 -74.8 149.1 42.1 19.7 19.7 8 8 A P - 0 0 92 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.330 49.1 -87.4 -64.7 155.2 45.3 19.9 21.8 9 9 A P - 0 0 53 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.362 40.3-145.2 -65.2 148.2 47.4 16.7 21.8 10 10 A Y + 0 0 85 33,-0.3 31,-0.3 1,-0.1 26,-0.1 -0.907 22.6 176.7-124.9 102.7 46.5 14.2 24.5 11 11 A A - 0 0 44 -2,-0.6 25,-2.5 24,-0.2 27,-0.4 0.837 33.5-157.9 -67.7 -34.9 49.2 12.1 26.1 12 12 A G - 0 0 25 1,-0.2 -1,-0.1 23,-0.1 27,-0.1 -0.109 31.2 -70.2 72.2-177.5 46.8 10.4 28.4 13 13 A A S S+ 0 0 89 25,-0.1 -1,-0.2 22,-0.0 26,-0.1 0.588 91.7 104.6 -90.5 -15.0 47.6 8.8 31.7 14 14 A b - 0 0 51 24,-0.3 23,-0.1 -3,-0.2 24,-0.1 -0.243 69.1-126.4 -75.1 168.5 49.5 5.7 30.7 15 15 A R + 0 0 248 22,-0.1 22,-0.2 2,-0.1 -1,-0.1 0.317 65.8 111.7-106.3 5.7 53.3 5.4 31.0 16 16 A A - 0 0 48 20,-2.3 2,-0.5 1,-0.0 22,-0.1 -0.249 59.8-137.1 -69.8 165.8 54.5 4.4 27.6 17 17 A R + 0 0 188 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.848 36.4 162.6-125.9 92.6 56.6 6.8 25.5 18 18 A I E -A 35 0A 57 17,-2.3 17,-3.0 -2,-0.5 2,-0.5 -0.955 35.5-131.6-116.4 121.5 55.2 6.4 22.0 19 19 A I E +A 34 0A 86 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.629 38.5 163.8 -82.0 123.3 56.0 9.1 19.4 20 20 A R E -A 33 0A 42 13,-2.6 13,-2.4 -2,-0.5 2,-0.4 -0.811 30.9-117.7-128.4 171.9 52.9 10.2 17.6 21 21 A Y E -AB 32 45A 67 24,-2.5 24,-2.3 -2,-0.3 2,-0.3 -0.886 23.5-178.1-115.1 145.8 51.9 13.2 15.5 22 22 A F E -A 31 0A 22 9,-2.5 9,-2.7 -2,-0.4 2,-0.5 -0.981 31.9-111.1-135.6 152.2 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 -0.720 22.1-156.1 -82.2 124.2 48.1 18.7 13.9 24 24 A N E >> -A 29 0A 40 5,-2.8 4,-2.2 -2,-0.5 5,-1.4 -0.903 6.8-167.5-100.1 106.9 49.0 22.1 15.4 25 25 A A T 45S+ 0 0 44 -2,-0.8 -1,-0.2 -20,-0.2 -19,-0.1 0.805 83.6 54.2 -76.5 -30.0 46.4 24.3 13.9 26 26 A K T 45S+ 0 0 204 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.925 117.8 36.4 -65.4 -45.9 48.2 27.6 14.9 27 27 A A T 45S- 0 0 49 2,-0.2 -2,-0.2 1,-0.0 -1,-0.2 0.797 104.4-134.7 -74.6 -24.5 51.4 26.4 13.2 28 28 A G T <5 + 0 0 39 -4,-2.2 2,-0.3 1,-0.3 -3,-0.2 0.821 69.8 76.3 68.4 41.0 49.6 24.7 10.4 29 29 A L E S- 0 0 37 -26,-0.1 4,-2.0 1,-0.1 5,-0.1 -0.990 72.6-118.8-151.2 155.1 52.9 9.3 10.7 48 48 A A H > S+ 0 0 37 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.881 114.2 56.6 -57.9 -42.4 53.3 12.8 9.5 49 49 A E H > S+ 0 0 128 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.919 107.5 45.1 -60.0 -47.3 51.7 11.8 6.2 50 50 A D H > S+ 0 0 67 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.915 114.0 51.0 -65.1 -40.2 48.5 10.4 7.8 51 51 A c H X S+ 0 0 0 -4,-2.0 4,-2.8 1,-0.2 5,-0.3 0.934 114.3 43.0 -59.2 -48.6 48.3 13.6 10.0 52 52 A L H X S+ 0 0 82 -4,-2.8 4,-2.3 1,-0.2 5,-0.3 0.883 111.4 53.7 -69.8 -38.0 48.6 15.9 7.1 53 53 A R H < S+ 0 0 172 -4,-2.8 4,-0.2 -5,-0.2 -1,-0.2 0.905 118.6 37.2 -59.6 -41.3 46.3 13.9 4.8 54 54 A T H < S+ 0 0 50 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.920 133.5 19.2 -76.4 -43.0 43.6 14.1 7.5 55 55 A a H < S+ 0 0 0 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.498 94.1 88.7-113.4 -8.3 44.2 17.6 8.9 56 56 A G S < S+ 0 0 35 -4,-2.3 2,-0.3 -5,-0.3 -3,-0.1 0.827 102.2 6.7 -72.3 -27.4 46.1 19.8 6.4 57 57 A G 0 0 46 -5,-0.3 -1,-0.1 -4,-0.2 0, 0.0 -0.966 360.0 360.0-147.2 164.0 43.0 21.0 4.6 58 58 A A 0 0 112 -2,-0.3 -1,-0.1 -57,-0.2 -2,-0.1 0.900 360.0 360.0 40.7 360.0 39.2 20.8 4.9