==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 11-MAY-99 1QH2 . COMPND 2 MOLECULE: PROTEIN (TRYPSIN INHIBITOR C2); . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA; . AUTHOR M.C.S.LEE,M.J.SCANLON,M.A.ANDERSON,D.J.CRAIK . 46 2 4 1 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3272.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 21 45.7 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 . 4 8.7 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 2.2 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 . 5 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 2.2 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 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 . 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 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 K 0 0 248 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.6 27.5 6.8 12.5 2 2 A A - 0 0 94 24,-0.1 2,-0.3 1,-0.1 3,-0.1 0.007 360.0-100.8 56.4-166.4 27.5 3.4 10.7 3 3 A a - 0 0 61 2,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.990 5.7-129.9-154.3 145.9 24.6 2.3 8.5 4 4 A T S S- 0 0 138 -2,-0.3 2,-0.1 0, 0.0 -1,-0.1 0.857 103.1 -16.2 -61.1 -35.6 21.5 0.0 8.7 5 5 A L S S+ 0 0 110 -3,-0.1 -2,-0.1 18,-0.0 18,-0.1 -0.074 87.1 119.1-135.0-126.3 22.7 -1.4 5.4 6 6 A N + 0 0 57 16,-0.4 18,-0.4 17,-0.3 17,-0.2 0.955 34.5 137.9 52.0 92.1 25.2 0.1 3.0 7 7 A b - 0 0 20 16,-0.3 15,-1.6 19,-0.1 16,-0.5 -0.020 59.9 -77.0-160.5 51.9 28.1 -2.4 2.7 8 8 A D - 0 0 3 16,-0.4 15,-1.4 14,-0.3 14,-1.2 0.728 19.5-134.0 61.0 130.2 29.7 -3.2 -0.7 9 9 A P S S- 0 0 26 0, 0.0 -1,-0.1 0, 0.0 12,-0.1 0.796 103.5 -18.7 -79.1 -31.4 28.4 -5.5 -3.6 10 10 A R S S+ 0 0 206 12,-0.0 27,-0.3 11,-0.0 -2,-0.1 0.377 105.9 118.4-152.5 -10.1 31.9 -7.0 -3.8 11 11 A I - 0 0 5 1,-0.1 25,-0.2 25,-0.1 3,-0.1 -0.035 36.0-173.7 -59.6 170.3 34.4 -4.6 -2.1 12 12 A A + 0 0 30 23,-1.7 2,-0.3 1,-0.4 24,-0.2 0.609 54.8 36.1-131.5 -68.0 36.4 -5.7 0.9 13 13 A Y E -A 35 0A 140 22,-1.6 22,-2.5 15,-0.0 -1,-0.4 -0.719 62.7-171.0 -97.2 148.1 38.6 -3.4 3.0 14 14 A G E -A 34 0A 30 -2,-0.3 2,-0.3 20,-0.2 20,-0.3 -0.991 17.4-164.2-141.1 148.0 37.6 0.3 3.5 15 15 A V E +A 33 0A 27 18,-1.9 18,-1.2 -2,-0.3 19,-0.1 -0.708 10.4 173.9-132.2 81.2 39.3 3.3 5.0 16 16 A c S S+ 0 0 74 -2,-0.3 2,-1.6 16,-0.3 -1,-0.1 0.917 72.5 69.6 -55.6 -46.4 36.9 6.2 5.8 17 17 A P 0 0 80 0, 0.0 -1,-0.2 0, 0.0 15,-0.1 -0.574 360.0 360.0 -75.7 88.0 39.6 8.4 7.5 18 18 A R 0 0 225 -2,-1.6 15,-0.3 26,-0.1 27,-0.0 0.202 360.0 360.0 63.4 360.0 41.5 9.2 4.2 19 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 20 1 B R 0 0 189 0, 0.0 2,-0.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -52.2 29.8 -7.2 5.5 21 2 B I + 0 0 103 1,-0.1 -13,-0.3 -12,-0.1 7,-0.1 -0.918 360.0 110.0-107.9 118.6 28.4 -7.5 2.0 22 3 B b S S- 0 0 42 -15,-1.6 -16,-0.4 -14,-1.2 -14,-0.3 0.305 79.2 -93.2-165.2 0.0 25.3 -5.4 1.2 23 4 B T S S+ 0 0 60 -15,-1.4 -17,-0.3 -16,-0.5 -16,-0.3 0.805 74.5 75.1 73.8 118.7 26.5 -2.6 -1.2 24 5 B N S > S- 0 0 44 -18,-0.4 3,-2.2 -19,-0.1 2,-0.8 0.095 75.2 -98.6 118.3 135.4 27.7 1.0 -0.5 25 6 B d T 3 S+ 0 0 0 4,-1.0 7,-0.2 3,-0.5 5,-0.2 0.122 103.0 89.1 -55.9 15.1 30.8 2.8 0.8 26 7 B a T 3 S- 0 0 43 -2,-0.8 -1,-0.3 3,-0.2 -19,-0.1 0.735 134.2 -10.0 -79.9 -23.0 29.5 3.2 4.3 27 8 B A S < S+ 0 0 42 -3,-2.2 -2,-0.3 5,-0.1 -4,-0.2 -0.138 155.4 0.6-157.9 30.0 31.2 -0.2 4.2 28 9 B G S S+ 0 0 0 -21,-0.2 -3,-0.5 -5,-0.1 2,-0.4 0.034 110.5 22.3-174.4 -77.2 31.8 -0.5 0.4 29 10 B K S S+ 0 0 81 1,-0.2 -4,-1.0 -18,-0.1 -3,-0.2 -0.966 108.6 10.3-132.9 113.7 31.0 1.9 -2.8 30 11 B K S S+ 0 0 116 -2,-0.4 -1,-0.2 2,-0.3 3,-0.1 0.932 117.9 42.5 86.2 65.5 30.4 5.8 -2.7 31 12 B G S S+ 0 0 46 1,-0.5 2,-0.2 -3,-0.1 -5,-0.1 0.171 103.3 35.1 168.7 -42.4 31.4 7.1 0.9 32 13 B c S S- 0 0 14 -7,-0.2 13,-1.9 11,-0.1 -1,-0.5 -0.826 92.9 -86.4-126.4 162.7 34.7 5.7 2.6 33 14 B K E -A 15 0A 37 -18,-1.2 -18,-1.9 11,-0.3 2,-0.3 -0.405 53.2-153.2 -71.0 163.1 38.0 4.8 0.8 34 15 B Y E +A 14 0A 5 9,-0.5 8,-2.8 -20,-0.3 9,-1.0 -0.959 25.2 176.9-154.4 134.6 38.0 1.1 -0.5 35 16 B F E -A 13 0A 52 -22,-2.5 -23,-1.7 -2,-0.3 -22,-1.6 -0.759 24.3-133.5-118.4 154.6 40.3 -1.7 -1.3 36 17 B S >> - 0 0 20 4,-0.4 3,-2.0 -2,-0.3 4,-1.9 -0.955 55.2 -44.2-125.8 144.9 39.2 -5.2 -2.5 37 18 B D T 34 S+ 0 0 147 -2,-0.4 -2,-0.0 1,-0.3 -26,-0.0 -0.163 139.8 8.6 45.4 -70.4 40.3 -8.8 -1.5 38 19 B D T 34 S- 0 0 114 -2,-1.8 -1,-0.3 -25,-0.0 -3,-0.0 0.823 132.9 -65.5 -97.6 -52.2 44.0 -8.1 -1.4 39 20 B G T <4 S+ 0 0 32 -3,-2.0 2,-0.7 2,-0.0 -2,-0.2 0.258 76.1 152.9 169.9 10.7 44.0 -4.3 -1.8 40 21 B T < - 0 0 72 -4,-1.9 -4,-0.4 -5,-0.2 -2,-0.0 -0.462 47.1-124.5 -63.4 105.7 42.6 -3.7 -5.3 41 22 B F + 0 0 101 -2,-0.7 -6,-0.3 -6,-0.2 -1,-0.1 -0.086 44.6 155.9 -54.5 148.9 41.1 -0.2 -5.0 42 23 B I + 0 0 68 -8,-2.8 2,-0.4 1,-0.1 -7,-0.2 0.489 60.1 26.1-143.8 -42.9 37.4 0.5 -5.9 43 24 B d - 0 0 0 -9,-1.0 2,-1.0 -15,-0.1 -9,-0.5 -0.933 41.8-159.7-146.6 126.0 36.1 3.6 -4.0 44 25 B E S S- 0 0 97 -2,-0.4 -11,-0.3 -11,-0.3 -15,-0.1 -0.228 75.8 -83.0 -84.1 43.4 37.5 6.8 -2.6 45 26 B G S S+ 0 0 15 -13,-1.9 -12,-0.2 -2,-1.0 -1,-0.1 0.953 130.9 42.6 48.5 63.5 34.4 7.1 -0.4 46 27 B E 0 0 108 -14,-0.3 -1,-0.1 0, 0.0 -13,-0.1 0.157 360.0 360.0 152.7 -1.7 32.3 8.8 -3.1 47 28 B S 0 0 50 -22,-0.0 -4,-0.1 0, 0.0 -18,-0.1 0.598 360.0 360.0-104.4 360.0 33.2 6.6 -6.2