==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 20-DEC-07 2JYY . COMPND 2 MOLECULE: PROTEINASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA; . AUTHOR H.SCHIRRA,R.F.GUARINO,M.A.ANDERSON,D.J.CRAIK . 53 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3590.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 52.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 1.9 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 . 8 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 1.9 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 0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 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 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 0 182 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.7 -9.3 -0.6 10.4 2 2 A R - 0 0 107 16,-0.0 44,-0.2 17,-0.0 45,-0.2 -0.966 360.0-130.4-136.2 118.5 -7.5 1.0 7.4 3 3 A I - 0 0 62 43,-1.8 2,-1.8 -2,-0.4 39,-0.3 -0.246 26.3-112.0 -63.7 150.7 -4.0 2.4 7.5 4 4 A a S S+ 0 0 53 37,-0.2 2,-0.2 39,-0.1 37,-0.1 -0.579 79.5 102.1 -86.5 77.3 -3.3 5.8 6.2 5 5 A T - 0 0 25 -2,-1.8 37,-1.8 37,-0.3 40,-0.3 -0.768 42.3-177.1-141.5-173.3 -1.2 4.7 3.2 6 6 A N > - 0 0 12 -2,-0.2 4,-2.5 35,-0.1 19,-0.0 -0.921 52.0 -66.6-171.7-172.4 -1.4 4.2 -0.6 7 7 A b T 4 S+ 0 0 43 -2,-0.3 21,-2.0 2,-0.2 22,-0.1 0.914 134.0 34.9 -60.3 -45.1 0.6 3.0 -3.6 8 8 A A T 4 S+ 0 0 54 19,-0.2 -1,-0.2 1,-0.2 4,-0.1 0.875 120.3 48.8 -76.8 -39.9 3.1 5.9 -3.4 9 9 A A T 4 S+ 0 0 10 31,-0.2 -2,-0.2 20,-0.1 -1,-0.2 0.805 95.2 94.6 -69.1 -30.8 3.0 6.0 0.4 10 10 A G S < S- 0 0 0 -4,-2.5 19,-1.6 1,-0.1 18,-0.5 -0.373 87.1-107.4 -66.9 140.0 3.5 2.3 0.6 11 11 A T B > -a 29 0A 75 16,-0.2 3,-2.2 17,-0.2 16,-0.5 -0.436 42.0 -99.4 -67.8 135.8 7.1 1.0 1.0 12 12 A K T 3 S+ 0 0 89 17,-0.7 16,-0.2 1,-0.3 -1,-0.1 -0.365 111.3 29.8 -59.3 126.1 8.4 -0.7 -2.2 13 13 A G T 3 S+ 0 0 27 14,-1.3 2,-0.5 1,-0.3 39,-0.4 -0.029 94.0 107.6 112.7 -28.6 8.0 -4.4 -1.8 14 14 A c < - 0 0 7 -3,-2.2 13,-3.5 13,-0.1 2,-0.6 -0.718 61.9-143.9 -87.9 128.3 5.0 -4.3 0.4 15 15 A K E -BC 26 49B 24 34,-3.3 34,-3.3 -2,-0.5 2,-0.5 -0.813 13.5-148.5 -93.2 119.3 1.7 -5.4 -1.3 16 16 A Y E +BC 25 48B 17 9,-2.2 8,-1.9 -2,-0.6 9,-1.8 -0.788 19.2 179.7 -95.5 128.3 -1.2 -3.3 -0.0 17 17 A F E -BC 23 47B 50 30,-3.4 30,-2.5 -2,-0.5 29,-2.1 -0.815 25.7-111.6-120.8 162.0 -4.6 -5.0 0.1 18 18 A S - 0 0 11 4,-3.3 27,-0.1 -2,-0.3 -1,-0.1 -0.236 35.1-103.1 -83.3 177.0 -8.1 -3.9 1.2 19 19 A D S S+ 0 0 80 25,-0.3 -1,-0.1 1,-0.2 26,-0.1 0.803 120.5 56.2 -72.4 -29.8 -10.0 -5.2 4.2 20 20 A D S S- 0 0 110 2,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.870 123.8-100.9 -69.1 -38.4 -12.2 -7.4 2.1 21 21 A G S S+ 0 0 41 1,-0.4 2,-0.1 0, 0.0 -2,-0.1 0.185 76.3 136.9 135.2 -13.3 -9.2 -9.2 0.6 22 22 A T - 0 0 83 -5,-0.1 -4,-3.3 1,-0.1 2,-0.4 -0.412 58.5-116.7 -66.7 134.4 -8.9 -7.4 -2.8 23 23 A F E -B 17 0B 102 -6,-0.2 -6,-0.3 1,-0.2 -1,-0.1 -0.596 32.1-179.2 -75.0 123.7 -5.4 -6.4 -3.8 24 24 A V E - 0 0 25 -8,-1.9 2,-0.3 -2,-0.4 -7,-0.2 0.947 51.6 -56.1 -86.3 -65.6 -5.1 -2.7 -4.1 25 25 A b E -B 16 0B 22 -9,-1.8 -9,-2.2 -19,-0.0 2,-0.3 -0.923 45.3-101.1-176.6 152.8 -1.5 -2.0 -5.2 26 26 A E E -B 15 0B 59 -2,-0.3 -11,-0.3 -11,-0.3 -14,-0.1 -0.654 44.6-109.6 -84.9 139.3 2.1 -2.7 -4.3 27 27 A G + 0 0 0 -13,-3.5 -14,-1.3 -16,-0.5 -19,-0.2 -0.373 35.6 175.1 -67.3 144.6 4.0 0.1 -2.6 28 28 A E + 0 0 136 -21,-2.0 2,-0.3 -18,-0.5 -17,-0.2 -0.189 15.9 155.8-146.3 46.1 6.7 1.8 -4.7 29 29 A S B -a 11 0A 14 -19,-1.6 -17,-0.7 -22,-0.1 -20,-0.1 -0.611 49.2-110.3 -79.1 133.8 8.0 4.7 -2.6 30 30 A D - 0 0 73 -2,-0.3 2,-0.3 1,-0.1 3,-0.1 -0.419 19.1-145.0 -64.8 129.7 11.5 5.8 -3.4 31 31 A P S S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.154 88.8 60.3 -90.0 39.3 13.9 5.0 -0.5 32 32 A R S S+ 0 0 208 -2,-0.3 -2,-0.0 1,-0.2 -3,-0.0 0.603 87.9 68.2-127.8 -47.2 16.0 8.1 -0.9 33 33 A N S S- 0 0 74 -3,-0.1 2,-0.7 1,-0.1 -1,-0.2 -0.550 96.0 -98.5 -81.1 143.9 13.7 11.1 -0.4 34 34 A P > - 0 0 118 0, 0.0 2,-0.6 0, 0.0 3,-0.5 -0.490 39.2-129.6 -65.6 106.3 12.3 11.7 3.1 35 35 A K T 3 S+ 0 0 72 -2,-0.7 -26,-0.0 1,-0.2 -6,-0.0 -0.439 71.8 105.3 -62.9 107.6 8.8 10.2 3.0 36 36 A A T 3 S+ 0 0 58 -2,-0.6 -1,-0.2 0, 0.0 3,-0.2 0.386 70.3 51.1-148.4 -50.8 6.5 12.9 4.3 37 37 A A S < S+ 0 0 96 -3,-0.5 2,-2.4 1,-0.2 -2,-0.1 0.961 102.6 61.1 -64.0 -53.5 4.6 14.5 1.5 38 38 A P S S+ 0 0 48 0, 0.0 -1,-0.2 0, 0.0 -32,-0.1 -0.438 73.9 107.6 -75.7 71.5 3.3 11.2 -0.1 39 39 A R + 0 0 154 -2,-2.4 2,-0.3 -3,-0.2 -2,-0.1 -0.105 37.3 143.3-139.6 36.4 1.4 10.2 3.1 40 40 A N - 0 0 100 1,-0.1 2,-0.4 -3,-0.1 -31,-0.2 -0.636 55.0-112.8 -83.5 135.5 -2.3 10.7 2.1 41 41 A a - 0 0 83 -2,-0.3 -37,-0.2 -37,-0.1 -35,-0.1 -0.540 24.1-148.9 -70.9 123.8 -4.8 8.2 3.5 42 42 A D > - 0 0 24 -37,-1.8 2,-2.6 -2,-0.4 3,-1.5 -0.847 5.9-147.4 -97.5 110.8 -6.3 6.1 0.7 43 43 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.119 95.2 54.6 -70.0 44.0 -9.9 5.1 1.7 44 44 A R T 3 S+ 0 0 120 -2,-2.6 2,-0.4 1,-0.2 -25,-0.3 0.418 87.9 80.2-144.4 -33.2 -9.4 1.8 -0.2 45 45 A I < + 0 0 0 -3,-1.5 -27,-0.2 -40,-0.3 -1,-0.2 -0.702 41.3 167.1 -88.8 134.6 -6.2 0.3 1.4 46 46 A A - 0 0 3 -29,-2.1 -43,-1.8 1,-0.4 2,-0.3 0.750 65.0 -1.6-111.2 -44.5 -6.6 -1.5 4.8 47 47 A Y E -C 17 0B 100 -30,-2.5 -30,-3.4 -45,-0.2 2,-0.5 -0.997 56.0-144.8-151.5 150.4 -3.3 -3.3 5.2 48 48 A G E -C 16 0B 25 -2,-0.3 2,-0.6 -32,-0.3 -32,-0.3 -0.971 9.3-150.5-122.8 127.9 -0.0 -3.9 3.4 49 49 A I E +C 15 0B 73 -34,-3.3 -34,-3.3 -2,-0.5 3,-0.2 -0.845 15.5 176.2 -98.1 119.8 2.0 -7.1 3.5 50 50 A c S S+ 0 0 69 -2,-0.6 2,-2.9 -36,-0.3 -1,-0.2 0.897 70.3 68.3 -88.1 -46.7 5.7 -6.7 3.1 51 51 A P S S+ 0 0 126 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.280 88.0 89.3 -72.7 59.1 7.0 -10.3 3.5 52 52 A L 0 0 88 -2,-2.9 -37,-0.1 -39,-0.4 -3,-0.0 -0.951 360.0 360.0-156.6 132.7 5.4 -11.3 0.2 53 53 A A 0 0 128 -2,-0.3 -1,-0.1 -39,-0.1 -40,-0.1 0.844 360.0 360.0 -95.7 360.0 6.7 -11.3 -3.3