==== 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 09-JAN-08 2JZM . COMPND 2 MOLECULE: PROTEINASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA; . AUTHOR H.J.SCHIRRA,M.A.ANDERSON,D.J.CRAIK . 53 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 64.2 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 18.9 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 . 14 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 9.4 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 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 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 0 206 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 119.4 -5.9 0.3 15.0 2 2 A R - 0 0 196 41,-0.0 2,-2.3 0, 0.0 0, 0.0 -0.708 360.0-154.0-152.0 91.8 -7.9 -0.6 11.9 3 3 A I + 0 0 60 -2,-0.2 42,-0.1 1,-0.2 41,-0.0 -0.424 42.4 140.6 -72.6 76.3 -5.9 -2.2 9.1 4 4 A a + 0 0 22 -2,-2.3 2,-0.2 37,-0.2 -1,-0.2 -0.078 24.5 133.6-111.4 33.7 -8.0 -1.1 6.2 5 5 A T + 0 0 48 40,-0.3 37,-1.9 37,-0.1 2,-0.3 -0.557 30.4 177.0 -79.6 145.8 -5.2 -0.4 3.9 6 6 A N - 0 0 14 -2,-0.2 4,-0.3 35,-0.2 31,-0.1 -0.937 44.8-101.9-146.9 168.3 -5.6 -1.8 0.4 7 7 A b S > S+ 0 0 25 -2,-0.3 21,-0.9 1,-0.2 3,-0.6 0.794 119.0 56.4 -66.9 -28.3 -3.7 -1.8 -2.9 8 8 A c T 3 S+ 0 0 60 1,-0.3 -1,-0.2 20,-0.1 29,-0.1 0.931 107.0 49.0 -68.3 -43.0 -6.0 0.9 -4.4 9 9 A A T 3 S+ 0 0 37 29,-0.2 -1,-0.3 31,-0.1 -2,-0.2 0.499 96.3 109.7 -73.7 -2.5 -5.2 3.2 -1.5 10 10 A G < - 0 0 0 -3,-0.6 2,-0.5 -4,-0.3 19,-0.3 -0.225 68.5-125.8 -73.4 161.8 -1.6 2.5 -2.2 11 11 A T > - 0 0 44 3,-0.1 3,-2.0 17,-0.1 16,-0.7 -0.964 26.2-110.2-116.3 122.5 0.9 4.9 -3.6 12 12 A K T 3 S+ 0 0 108 17,-2.8 16,-0.1 -2,-0.5 3,-0.1 -0.182 103.6 34.0 -43.1 132.4 3.0 4.1 -6.7 13 13 A G T 3 S+ 0 0 31 14,-0.3 2,-0.5 1,-0.2 -1,-0.2 -0.014 98.8 94.0 105.0 -28.3 6.6 3.6 -5.8 14 14 A d S < S- 0 0 17 -3,-2.0 13,-2.5 36,-0.2 2,-0.6 -0.843 73.4-130.9-103.9 133.4 6.0 2.1 -2.5 15 15 A K E -AB 26 49A 82 34,-2.7 34,-3.5 -2,-0.5 2,-1.0 -0.717 13.3-143.1 -84.6 118.5 5.8 -1.7 -2.1 16 16 A Y E +AB 25 48A 24 9,-2.3 9,-1.8 -2,-0.6 8,-1.7 -0.750 36.2 173.3 -88.6 106.0 2.8 -2.8 -0.1 17 17 A F E -AB 23 47A 54 30,-2.4 30,-2.3 -2,-1.0 29,-1.2 -0.797 31.6-122.2-123.1 147.0 4.2 -5.6 1.8 18 18 A S E >> -A 22 0A 5 4,-3.0 3,-2.6 -2,-0.3 4,-1.2 -0.755 24.4-122.1 -94.9 145.7 3.0 -7.8 4.4 19 19 A D T 34 S+ 0 0 123 -2,-0.4 -1,-0.1 1,-0.3 26,-0.1 0.575 107.3 72.8 -65.2 -13.0 4.9 -8.1 7.8 20 20 A D T 34 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.732 125.2 -96.5 -71.5 -20.1 5.3 -11.9 7.2 21 21 A G T <4 S+ 0 0 48 -3,-2.6 2,-0.4 1,-0.3 -2,-0.2 0.660 81.4 130.6 111.9 30.6 7.9 -10.8 4.6 22 22 A T E < -A 18 0A 69 -4,-1.2 -4,-3.0 0, 0.0 2,-0.7 -0.922 55.5-131.3-123.8 136.8 5.9 -11.0 1.4 23 23 A F E +A 17 0A 118 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.748 27.9 174.0 -79.9 115.2 5.5 -8.5 -1.4 24 24 A V E - 0 0 41 -8,-1.7 2,-0.3 -2,-0.7 -7,-0.2 0.932 59.1 -43.1 -85.7 -61.6 1.8 -8.3 -2.1 25 25 A b E -A 16 0A 24 -9,-1.8 -9,-2.3 -11,-0.0 -1,-0.4 -0.967 51.8-112.6-164.4 154.7 1.6 -5.5 -4.6 26 26 A E E -A 15 0A 58 -2,-0.3 2,-0.3 -11,-0.3 -11,-0.2 -0.668 58.6 -76.7 -89.7 155.5 3.2 -2.2 -5.2 27 27 A G - 0 0 2 -13,-2.5 -14,-0.3 -16,-0.7 -19,-0.1 -0.355 44.8-170.0 -54.5 113.1 0.9 0.9 -5.0 28 28 A E + 0 0 164 -21,-0.9 2,-0.6 -2,-0.3 -1,-0.2 0.612 61.4 88.7 -83.4 -10.5 -1.0 0.8 -8.3 29 29 A S S S- 0 0 20 -22,-0.6 -17,-2.8 -19,-0.3 -2,-0.0 -0.773 72.5-141.6 -95.8 125.7 -2.4 4.2 -7.7 30 30 A D > - 0 0 48 -2,-0.6 3,-0.9 -19,-0.2 5,-0.1 -0.682 12.4-132.7 -86.7 134.7 -0.4 7.0 -9.0 31 31 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.548 94.7 81.5 -64.9 -8.2 -0.3 10.2 -6.8 32 32 A R T 3 S+ 0 0 222 2,-0.1 -3,-0.0 0, 0.0 0, 0.0 0.937 88.8 54.5 -63.7 -46.7 -1.0 12.4 -9.9 33 33 A N S < S- 0 0 89 -3,-0.9 2,-1.2 1,-0.1 0, 0.0 -0.691 104.4-103.9 -90.1 138.1 -4.7 11.7 -9.7 34 34 A P - 0 0 132 0, 0.0 2,-0.6 0, 0.0 -2,-0.1 -0.505 44.9-160.1 -63.0 95.9 -6.5 12.5 -6.4 35 35 A K + 0 0 62 -2,-1.2 2,-0.2 -4,-0.1 -6,-0.0 -0.724 28.6 158.9 -88.9 118.9 -6.9 8.9 -5.2 36 36 A A - 0 0 100 -2,-0.6 3,-0.1 3,-0.0 -27,-0.1 -0.658 22.4-180.0-135.8 78.5 -9.5 8.3 -2.6 37 37 A c - 0 0 34 1,-0.2 -2,-0.0 -2,-0.2 -31,-0.0 -0.181 37.9 -75.9 -79.2 169.2 -10.2 4.6 -2.9 38 38 A T - 0 0 102 1,-0.1 2,-0.5 3,-0.0 -29,-0.2 -0.256 40.6-118.4 -61.7 155.8 -12.6 2.6 -0.8 39 39 A L + 0 0 140 -3,-0.1 2,-0.3 2,-0.1 -1,-0.1 -0.219 52.8 161.2 -94.8 40.9 -11.6 1.8 2.7 40 40 A N - 0 0 103 -2,-0.5 2,-0.7 1,-0.1 -31,-0.1 -0.523 41.1-126.6 -62.5 122.6 -11.7 -1.9 2.0 41 41 A a - 0 0 52 -2,-0.3 -37,-0.2 1,-0.1 -35,-0.2 -0.673 28.8-179.7 -81.3 112.0 -9.7 -3.6 4.7 42 42 A D > - 0 0 44 -37,-1.9 3,-2.3 -2,-0.7 -37,-0.1 -0.779 1.7-179.1-111.1 85.1 -7.0 -5.8 3.1 43 43 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -39,-0.1 0.679 74.9 71.4 -63.2 -19.9 -5.3 -7.2 6.3 44 44 A R T 3 S+ 0 0 131 -3,-0.1 2,-0.6 -26,-0.1 -38,-0.1 0.570 87.8 75.3 -73.4 -9.6 -2.9 -9.2 4.3 45 45 A I < + 0 0 0 -3,-2.3 -40,-0.3 -40,-0.3 -27,-0.2 -0.927 59.3 174.3-101.2 124.5 -1.3 -5.8 3.5 46 46 A A - 0 0 23 -29,-1.2 2,-0.3 -2,-0.6 -28,-0.2 0.901 55.1 -31.3 -95.8 -59.1 0.7 -4.6 6.4 47 47 A Y E -B 17 0A 121 -30,-2.3 -30,-2.4 -32,-0.1 2,-0.5 -0.973 57.3-100.8-157.4 163.7 2.4 -1.4 5.3 48 48 A G E -B 16 0A 29 -2,-0.3 2,-0.7 -32,-0.3 -32,-0.3 -0.828 27.2-156.6 -94.1 127.8 4.0 0.2 2.4 49 49 A V E -B 15 0A 64 -34,-3.5 -34,-2.7 -2,-0.5 3,-0.1 -0.927 9.9-169.9-105.8 103.4 7.7 0.1 2.2 50 50 A d - 0 0 68 -2,-0.7 -36,-0.2 -36,-0.3 -37,-0.0 -0.668 50.1 -67.1 -85.1 152.5 9.0 2.9 0.1 51 51 A P - 0 0 99 0, 0.0 2,-2.5 0, 0.0 -1,-0.1 -0.148 48.4-126.0 -44.6 124.6 12.8 2.7 -0.8 52 52 A R 0 0 245 1,-0.1 -3,-0.0 -3,-0.1 0, 0.0 -0.443 360.0 360.0 -78.9 68.7 14.8 3.1 2.4 53 53 A S 0 0 181 -2,-2.5 -1,-0.1 0, 0.0 0, 0.0 -0.579 360.0 360.0-155.0 360.0 16.9 6.0 1.1