==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 21-FEB-12 4DTE . COMPND 2 MOLECULE: SERPIN PEPTIDASE INHIBITOR, CLADE E (NEXIN, PLASM . SOURCE 2 ORGANISM_SCIENTIFIC: DANIO RERIO; . AUTHOR J.S.JOHANSEN . 738 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32687.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 39 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 19.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 55 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 2 0 0 0 2 4 0 2 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 1 0 0 0 2 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 2 0 0 8 2 2 2 2 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 2 0 2 0 0 0 2 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 N > 0 0 116 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0-165.0 -1.4 -25.8 46.6 2 2 A L H > + 0 0 124 1,-0.2 4,-0.9 2,-0.2 0, 0.0 0.885 360.0 37.4 -61.6 -45.4 1.7 -23.6 46.9 3 3 A I H > S+ 0 0 27 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.806 111.1 59.4 -87.0 -27.9 3.0 -24.0 43.4 4 4 A Q H > S+ 0 0 8 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.960 107.0 49.5 -52.8 -50.1 -0.5 -24.0 41.8 5 5 A D H X S+ 0 0 42 -4,-2.3 4,-2.5 1,-0.2 243,-0.3 0.813 107.1 54.0 -62.5 -30.8 -0.9 -20.6 43.3 6 6 A K H X S+ 0 0 70 -4,-0.9 4,-2.0 2,-0.2 -1,-0.2 0.893 110.7 46.3 -69.2 -39.1 2.4 -19.5 41.8 7 7 A Q H X S+ 0 0 2 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.892 113.2 49.1 -66.5 -42.3 1.2 -20.6 38.4 8 8 A T H X S+ 0 0 3 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.959 113.5 47.0 -63.7 -44.0 -2.1 -18.9 38.8 9 9 A D H X S+ 0 0 43 -4,-2.5 4,-1.7 -5,-0.2 -1,-0.2 0.843 111.9 49.2 -67.2 -36.9 -0.4 -15.8 39.9 10 10 A F H X S+ 0 0 1 -4,-2.0 4,-2.0 47,-0.2 -1,-0.2 0.964 113.5 46.6 -68.9 -46.9 2.1 -15.8 37.1 11 11 A G H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.857 112.1 50.6 -61.3 -36.3 -0.7 -16.4 34.5 12 12 A L H X S+ 0 0 1 -4,-2.9 4,-3.8 1,-0.2 -1,-0.2 0.824 106.6 55.1 -71.0 -31.5 -2.9 -13.6 36.1 13 13 A Q H X S+ 0 0 105 -4,-1.7 4,-2.2 -5,-0.3 -1,-0.2 0.903 108.6 47.7 -62.7 -41.7 0.0 -11.2 36.0 14 14 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.949 113.6 48.9 -62.4 -44.3 0.4 -12.0 32.2 15 15 A F H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.959 109.2 51.7 -58.8 -48.9 -3.4 -11.4 32.0 16 16 A A H X S+ 0 0 16 -4,-3.8 4,-1.7 1,-0.2 -1,-0.2 0.871 110.4 48.5 -60.5 -33.8 -3.2 -8.2 33.9 17 17 A E H X S+ 0 0 39 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.866 109.4 54.2 -69.4 -36.0 -0.4 -6.9 31.5 18 18 A A H X S+ 0 0 6 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.941 110.7 43.2 -63.7 -46.4 -2.4 -7.8 28.5 19 19 A V H < S+ 0 0 3 -4,-2.6 3,-0.3 1,-0.2 -1,-0.2 0.873 107.7 60.7 -69.7 -30.1 -5.5 -5.9 29.6 20 20 A Q H < S+ 0 0 121 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.911 109.0 42.8 -63.2 -37.8 -3.4 -2.9 30.7 21 21 A S H < S+ 0 0 65 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.641 128.8 29.2 -83.6 -15.8 -2.1 -2.5 27.1 22 22 A A >< + 0 0 31 -4,-1.0 3,-1.4 -3,-0.3 -1,-0.2 -0.466 68.6 161.3-137.1 68.9 -5.6 -3.1 25.6 23 23 A P T 3 S+ 0 0 63 0, 0.0 216,-0.1 0, 0.0 -1,-0.1 0.791 73.9 49.8 -63.4 -26.3 -8.2 -1.9 28.1 24 24 A D T 3 S+ 0 0 89 2,-0.1 2,-0.4 159,-0.0 160,-0.1 0.405 93.4 92.2 -96.5 2.5 -11.0 -1.6 25.5 25 25 A R S < S- 0 0 138 -3,-1.4 2,-0.1 -6,-0.2 342,-0.1 -0.789 78.8-113.5-106.6 141.0 -10.7 -5.1 23.9 26 26 A N + 0 0 15 -2,-0.4 2,-0.3 344,-0.1 342,-0.2 -0.441 46.0 176.2 -55.4 133.2 -12.4 -8.4 24.7 27 27 A L E +A 367 0A 22 340,-2.1 340,-2.8 -2,-0.1 2,-0.4 -0.958 20.0 178.2-150.7 126.0 -9.7 -10.7 25.9 28 28 A A E +A 366 0A 1 -2,-0.3 288,-0.3 338,-0.3 2,-0.3 -0.997 12.5 168.7-125.5 127.4 -9.7 -14.3 27.2 29 29 A L E -A 365 0A 0 336,-3.0 336,-2.6 -2,-0.4 3,-0.1 -0.813 32.4-124.8-120.2 171.3 -6.4 -16.0 28.2 30 30 A S > - 0 0 0 -2,-0.3 4,-2.5 334,-0.2 5,-0.2 -0.945 13.2-168.0-118.9 108.2 -5.7 -19.3 30.0 31 31 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.922 94.9 51.1 -58.9 -42.7 -3.4 -18.8 33.1 32 32 A Y H > S+ 0 0 3 330,-2.7 4,-2.1 1,-0.2 331,-0.1 0.933 112.1 46.6 -55.8 -46.9 -3.0 -22.6 33.3 33 33 A G H > S+ 0 0 0 329,-0.3 4,-2.3 330,-0.3 5,-0.2 0.874 112.3 50.2 -64.4 -36.8 -2.1 -22.7 29.5 34 34 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.941 111.6 46.8 -71.6 -40.4 0.4 -19.8 29.9 35 35 A A H X S+ 0 0 0 -4,-2.6 4,-1.5 -5,-0.2 -1,-0.2 0.885 110.1 57.1 -65.7 -37.9 2.1 -21.4 32.8 36 36 A S H X S+ 0 0 0 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.964 110.4 40.3 -58.7 -53.5 2.2 -24.7 30.9 37 37 A V H X S+ 0 0 2 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.879 115.2 50.2 -66.8 -35.2 4.1 -23.3 27.8 38 38 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.803 107.8 56.1 -76.5 -19.4 6.4 -21.2 29.9 39 39 A G H X S+ 0 0 0 -4,-1.5 4,-1.4 -5,-0.2 -2,-0.2 0.897 105.5 51.0 -70.9 -42.3 7.0 -24.4 31.9 40 40 A M H X S+ 0 0 0 -4,-2.2 4,-0.6 2,-0.2 3,-0.3 0.903 108.9 51.5 -54.9 -42.2 8.0 -26.1 28.6 41 41 A A H >X S+ 0 0 2 -4,-2.2 3,-1.4 1,-0.2 4,-1.2 0.917 104.2 56.7 -66.4 -40.1 10.4 -23.2 28.0 42 42 A Q H 3< S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.3 3,-0.2 0.828 98.2 62.3 -53.5 -37.1 11.9 -23.7 31.4 43 43 A M H 3< S+ 0 0 3 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.735 111.9 37.7 -64.3 -20.9 12.7 -27.3 30.5 44 44 A G H << S+ 0 0 0 -3,-1.4 256,-1.6 -4,-0.6 257,-0.8 0.615 98.9 96.6-103.7 -16.4 15.0 -26.1 27.7 45 45 A A < + 0 0 0 -4,-1.2 2,-0.3 -3,-0.2 253,-0.2 -0.314 48.2 177.0 -80.8 158.6 16.4 -23.0 29.5 46 46 A Y >> - 0 0 126 251,-2.1 3,-1.3 -2,-0.1 4,-1.1 -0.946 45.1 -0.1-151.0 162.1 19.8 -23.1 31.2 47 47 A G H 3> S- 0 0 40 -2,-0.3 4,-1.9 1,-0.3 5,-0.1 -0.197 128.1 -4.0 61.5-134.7 22.1 -20.6 33.1 48 48 A A H 3> S+ 0 0 73 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.786 134.0 57.5 -68.2 -28.7 20.8 -17.0 33.3 49 49 A T H <> S+ 0 0 4 -3,-1.3 4,-2.7 2,-0.2 -2,-0.2 0.920 108.8 44.9 -72.6 -42.1 17.7 -17.7 31.2 50 50 A L H X S+ 0 0 30 -4,-1.1 4,-2.9 2,-0.2 5,-0.2 0.913 114.1 50.5 -58.9 -44.7 16.6 -20.5 33.6 51 51 A K H X S+ 0 0 165 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.910 111.4 47.9 -62.7 -45.1 17.3 -18.2 36.5 52 52 A L H X S+ 0 0 35 -4,-2.7 4,-2.4 2,-0.2 5,-0.3 0.952 114.4 46.0 -59.6 -51.4 15.4 -15.3 35.0 53 53 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.938 112.1 50.5 -58.2 -47.2 12.4 -17.6 34.2 54 54 A A H X S+ 0 0 24 -4,-2.9 4,-2.0 1,-0.2 5,-0.4 0.919 111.3 48.6 -62.3 -40.2 12.4 -19.2 37.6 55 55 A S H < S+ 0 0 77 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.886 115.0 43.7 -71.5 -36.0 12.4 -15.8 39.4 56 56 A K H < S+ 0 0 86 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.847 120.1 41.6 -76.7 -30.3 9.6 -14.4 37.3 57 57 A M H < S- 0 0 4 -4,-2.8 -47,-0.2 -5,-0.3 -2,-0.2 0.709 103.0-129.5 -88.1 -21.5 7.5 -17.5 37.5 58 58 A G S < S+ 0 0 35 -4,-2.0 2,-0.3 -5,-0.3 -3,-0.2 0.423 77.7 50.4 89.5 -2.1 8.2 -18.1 41.2 59 59 A Y - 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