==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEASE INHIBITOR 14-MAR-99 1CE3 . COMPND 2 MOLECULE: PROTEIN (API); . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA; . AUTHOR M.J.SCANLON,M.C.S.LEE,M.A.ANDERSON,D.J.CRAIK . 54 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3785.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 24 44.4 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 14.8 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 . 1 1.9 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 . 6 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.7 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 . 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 . 0 1 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 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 M 0 0 165 0, 0.0 2,-1.2 0, 0.0 52,-0.1 0.000 360.0 360.0 360.0 21.8 -10.8 7.4 2.2 2 2 A K - 0 0 171 1,-0.1 2,-0.7 0, 0.0 52,-0.1 -0.476 360.0-141.5 -66.9 95.4 -8.1 10.2 2.4 3 3 A A - 0 0 64 -2,-1.2 31,-0.3 51,-0.5 3,-0.1 -0.462 18.6-155.5 -63.3 104.1 -6.2 9.5 -0.8 4 4 A a - 0 0 57 29,-1.0 2,-0.1 -2,-0.7 27,-0.1 -0.021 46.6 -47.5 -70.2-177.7 -2.5 10.1 -0.0 5 5 A T - 0 0 94 1,-0.2 -1,-0.2 25,-0.0 29,-0.2 -0.352 50.3-134.5 -58.0 123.0 0.1 11.1 -2.6 6 6 A L S S+ 0 0 139 -3,-0.1 -1,-0.2 -2,-0.1 3,-0.1 0.602 73.3 113.0 -54.8 -14.3 -0.3 8.7 -5.6 7 7 A N S S- 0 0 109 1,-0.2 2,-0.3 23,-0.1 27,-0.1 0.079 83.4 -74.6 -56.2 170.1 3.5 8.4 -5.5 8 8 A b - 0 0 79 21,-0.1 23,-0.2 23,-0.1 -1,-0.2 -0.542 40.3-146.9 -73.3 128.4 5.3 5.2 -4.7 9 9 A D > - 0 0 32 21,-2.5 3,-0.9 -2,-0.3 21,-0.2 -0.886 14.3-134.6-100.5 124.6 5.3 4.3 -0.9 10 10 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 21,-0.0 0.713 106.9 46.5 -56.5 -25.5 8.6 2.6 0.0 11 11 A R T 3 S+ 0 0 128 32,-0.1 2,-0.2 33,-0.0 33,-0.2 0.838 100.0 82.4 -82.0 -37.8 6.7 -0.1 2.0 12 12 A I < + 0 0 2 -3,-0.9 31,-0.2 18,-0.2 18,-0.2 -0.512 44.5 162.3 -74.9 133.7 4.2 -0.6 -0.8 13 13 A A - 0 0 0 29,-2.2 15,-1.2 1,-0.5 2,-0.3 0.735 63.6 -23.2-111.5 -66.3 5.2 -2.9 -3.6 14 14 A Y E -A 42 0A 14 28,-2.2 28,-2.2 13,-0.2 -1,-0.5 -0.826 57.0-153.6-141.5 176.9 2.0 -4.0 -5.4 15 15 A G E -A 41 0A 16 -2,-0.3 2,-0.3 26,-0.3 26,-0.3 -0.990 4.8-147.2-158.0 154.3 -1.7 -4.2 -4.7 16 16 A V E +A 40 0A 40 24,-2.0 24,-2.5 -2,-0.3 5,-0.1 -0.775 20.0 169.9-119.1 163.5 -4.8 -6.1 -5.8 17 17 A c - 0 0 25 3,-0.4 3,-0.5 -2,-0.3 2,-0.3 -0.930 54.0 -47.7-155.8 171.0 -8.4 -4.9 -5.9 18 18 A P S S+ 0 0 96 0, 0.0 21,-0.1 0, 0.0 19,-0.0 -0.405 132.2 4.2 -43.5 112.3 -11.8 -6.0 -7.3 19 19 A R S S+ 0 0 252 -2,-0.3 2,-0.2 1,-0.2 -3,-0.0 0.999 97.2 127.0 62.1 72.9 -10.8 -7.1 -10.8 20 20 A S + 0 0 54 -3,-0.5 -3,-0.4 2,-0.1 -1,-0.2 -0.732 29.2 176.6-159.5 99.9 -7.0 -6.6 -10.7 21 21 A E + 0 0 169 -2,-0.2 -4,-0.1 -5,-0.1 -1,-0.0 0.697 22.4 126.7 -74.4-123.3 -4.8 -9.5 -11.7 22 22 A E - 0 0 88 -6,-0.1 4,-0.1 2,-0.1 -2,-0.1 0.510 68.1 -75.8 70.3 143.1 -0.9 -9.1 -11.9 23 23 A K - 0 0 152 2,-0.1 2,-1.0 1,-0.1 3,-0.1 -0.189 40.7-114.6 -63.2 158.0 1.6 -11.4 -10.1 24 24 A K S S+ 0 0 142 1,-0.2 -1,-0.1 -10,-0.1 -2,-0.1 -0.391 101.6 63.1 -95.4 57.6 2.0 -11.1 -6.3 25 25 A N + 0 0 75 -2,-1.0 2,-0.2 1,-0.1 -1,-0.2 -0.341 63.9 108.9-178.4 81.5 5.7 -10.0 -6.6 26 26 A D - 0 0 36 17,-0.1 2,-1.9 -3,-0.1 -1,-0.1 -0.750 51.6-148.8-163.1 108.4 6.2 -6.7 -8.4 27 27 A R + 0 0 112 -2,-0.2 -13,-0.2 -13,-0.1 -14,-0.1 -0.525 37.2 165.2 -86.9 76.1 7.3 -3.5 -6.6 28 28 A I - 0 0 76 -2,-1.9 2,-0.9 -15,-1.2 -2,-0.1 -0.136 48.9 -83.7 -77.6-179.7 5.5 -1.1 -8.9 29 29 A b S S+ 0 0 72 -21,-0.1 2,-0.3 2,-0.0 -21,-0.1 -0.806 80.9 106.0 -96.3 104.6 4.9 2.6 -7.9 30 30 A T - 0 0 31 -2,-0.9 -21,-2.5 -18,-0.2 2,-0.3 -0.944 47.9-139.2-162.1 176.8 1.7 2.8 -5.8 31 31 A N > - 0 0 10 -2,-0.3 4,-2.2 -23,-0.2 -23,-0.1 -0.985 13.5-139.8-148.6 155.2 0.5 3.4 -2.2 32 32 A d T 4 S+ 0 0 1 -2,-0.3 21,-0.6 2,-0.2 22,-0.1 0.944 103.6 51.8 -81.3 -54.6 -2.2 2.1 0.2 33 33 A a T 4 S+ 0 0 41 1,-0.2 -29,-1.0 19,-0.1 -1,-0.1 0.737 122.8 36.1 -55.4 -21.5 -3.4 5.3 1.9 34 34 A A T 4 S+ 0 0 4 -31,-0.3 19,-0.3 -29,-0.2 -2,-0.2 0.896 99.4 107.4 -89.2 -65.6 -3.8 6.6 -1.7 35 35 A G S < S- 0 0 16 -4,-2.2 2,-0.3 19,-0.2 -3,-0.1 0.362 70.7 -97.5 23.9-143.2 -5.0 3.2 -3.1 36 36 A T > - 0 0 72 18,-0.2 3,-1.1 -4,-0.1 2,-0.1 -0.895 50.4 -54.3-153.9 177.9 -8.6 2.6 -4.1 37 37 A K T 3 S- 0 0 163 16,-0.3 16,-0.2 -2,-0.3 15,-0.1 -0.374 116.0 -2.4 -67.7 139.3 -11.7 1.0 -2.7 38 38 A G T 3 S+ 0 0 33 14,-0.4 -1,-0.2 1,-0.2 15,-0.1 0.526 97.7 140.9 58.3 10.7 -11.5 -2.6 -1.4 39 39 A c < - 0 0 0 -3,-1.1 2,-0.3 -22,-0.1 -22,-0.3 -0.155 43.5-145.7 -76.5 174.4 -7.9 -3.0 -2.5 40 40 A K E -A 16 0A 65 -24,-2.5 -24,-2.0 11,-0.3 2,-0.5 -0.871 11.5-164.0-146.0 105.7 -5.0 -4.7 -0.7 41 41 A Y E +AB 15 50A 17 9,-2.8 8,-1.9 -2,-0.3 9,-1.7 -0.837 12.9 176.3-101.0 126.3 -1.5 -3.3 -0.9 42 42 A F E -AB 14 48A 38 -28,-2.2 -29,-2.2 -2,-0.5 -28,-2.2 -0.838 27.3-114.6-125.1 159.3 1.5 -5.5 0.1 43 43 A S - 0 0 6 4,-2.4 3,-0.2 -2,-0.3 4,-0.2 -0.192 24.0-122.2 -81.9 176.7 5.3 -5.1 0.1 44 44 A D S S+ 0 0 44 -33,-0.2 -1,-0.1 1,-0.2 4,-0.1 0.571 103.1 71.9-100.0 -13.8 7.6 -7.3 -2.0 45 45 A D S S- 0 0 112 2,-0.2 -1,-0.2 1,-0.0 3,-0.1 0.274 125.3 -91.4 -84.6 11.0 9.6 -8.7 0.9 46 46 A G S S+ 0 0 63 -3,-0.2 2,-0.3 1,-0.2 -2,-0.1 0.960 91.5 119.1 77.2 57.0 6.6 -10.8 1.8 47 47 A T - 0 0 81 -4,-0.2 -4,-2.4 -36,-0.1 -1,-0.2 -0.860 58.6-131.9-154.3 111.9 4.9 -8.4 4.2 48 48 A F E -B 42 0A 112 -2,-0.3 -6,-0.3 -6,-0.2 3,-0.1 -0.326 17.0-170.4 -64.1 146.2 1.4 -6.9 3.7 49 49 A V E - 0 0 30 -8,-1.9 2,-0.3 1,-0.3 -7,-0.2 0.797 47.1 -66.7-103.4 -77.9 1.1 -3.2 4.2 50 50 A d E -B 41 0A 47 -9,-1.7 -9,-2.8 0, 0.0 2,-0.4 -0.974 47.5 -78.3-166.6 175.7 -2.7 -2.3 4.2 51 51 A E - 0 0 113 -2,-0.3 -11,-0.3 -11,-0.3 -13,-0.1 -0.711 45.3-117.0 -92.9 137.3 -5.9 -2.1 2.2 52 52 A G - 0 0 4 -2,-0.4 -14,-0.4 -15,-0.1 -17,-0.2 0.036 25.5-178.4 -59.5 172.4 -6.5 0.8 -0.2 53 53 A E 0 0 46 -21,-0.6 -16,-0.3 -19,-0.3 -18,-0.1 0.134 360.0 360.0-165.9 28.9 -9.4 3.2 0.3 54 54 A S 0 0 63 -22,-0.1 -51,-0.5 -52,-0.1 -19,-0.2 0.836 360.0 360.0 39.8 360.0 -9.3 5.7 -2.7