==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR (TRYPSIN) 03-AUG-95 1TIH . COMPND 2 MOLECULE: TRYPSIN INHIBITOR T1; . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA; . AUTHOR K.J.NIELSEN,R.L.HEATH,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) . 4033.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 24 45.3 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 . 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 . 7 13.2 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 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 0 196 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.7 11.4 2.1 -14.8 2 2 A R + 0 0 232 1,-0.2 2,-0.1 2,-0.0 0, 0.0 0.773 360.0 178.2 50.7 29.5 11.8 5.0 -12.3 3 3 A I + 0 0 73 1,-0.1 -1,-0.2 40,-0.1 42,-0.0 -0.367 20.2 168.9 -64.1 136.8 8.9 3.4 -10.3 4 4 A a + 0 0 64 37,-0.2 35,-0.2 -3,-0.1 -1,-0.1 -0.086 24.6 138.5-142.7 35.8 7.9 5.2 -7.1 5 5 A T - 0 0 62 37,-0.2 37,-1.8 40,-0.1 2,-0.3 -0.431 29.4-169.2 -80.3 158.4 4.7 3.5 -6.1 6 6 A N > - 0 0 18 35,-0.2 3,-0.6 -2,-0.1 4,-0.2 -0.964 40.5-104.0-147.9 161.8 4.0 2.7 -2.5 7 7 A b T 3 S+ 0 0 44 -2,-0.3 21,-0.3 1,-0.2 4,-0.2 0.683 113.9 72.8 -59.2 -18.4 1.5 0.7 -0.3 8 8 A c T 3 S+ 0 0 33 29,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.983 114.3 16.8 -58.6 -59.2 0.0 4.1 0.6 9 9 A A S < S+ 0 0 29 -3,-0.6 2,-1.0 28,-0.2 20,-0.7 0.878 84.0 115.3 -79.2-100.2 -1.5 4.5 -2.9 10 10 A G S S- 0 0 37 -4,-0.2 2,-0.1 18,-0.1 -1,-0.1 -0.520 87.1 -62.6 68.4 -99.1 -1.8 1.1 -4.9 11 11 A T > - 0 0 48 -2,-1.0 3,-2.5 3,-0.2 2,-0.6 -0.520 44.3-113.7 173.8 112.7 -5.6 0.5 -5.2 12 12 A K T 3 S+ 0 0 106 17,-0.4 3,-0.1 1,-0.3 16,-0.1 -0.423 108.8 32.6 -61.3 107.5 -8.1 -0.1 -2.4 13 13 A G T 3 S+ 0 0 45 -2,-0.6 2,-0.3 1,-0.4 -1,-0.3 0.071 98.5 96.0 131.2 -19.6 -9.2 -3.7 -3.1 14 14 A d S < S- 0 0 19 -3,-2.5 2,-1.2 36,-0.2 -1,-0.4 -0.798 72.8-127.5-103.7 143.3 -5.9 -5.1 -4.4 15 15 A K E -A 49 0A 88 34,-1.0 34,-2.5 -2,-0.3 11,-0.2 -0.741 30.0-136.5 -89.3 96.3 -3.2 -7.0 -2.3 16 16 A Y E +AB 48 25A 2 -2,-1.2 9,-2.3 9,-0.8 8,-2.2 -0.313 35.7 170.3 -55.5 127.8 -0.0 -5.0 -3.2 17 17 A F E -AB 47 23A 37 30,-3.0 29,-2.3 6,-0.3 30,-2.0 -0.958 32.0-121.6-142.5 158.6 2.7 -7.5 -3.7 18 18 A S E >> - B 0 22A 7 4,-2.8 3,-2.5 -2,-0.3 4,-1.9 -0.904 22.3-127.2-109.2 128.2 6.3 -7.7 -5.0 19 19 A D T 34 S+ 0 0 102 -2,-0.5 26,-0.1 25,-0.5 -1,-0.1 0.606 98.0 85.1 -41.9 -24.1 7.4 -9.8 -8.0 20 20 A D T 34 S- 0 0 106 24,-0.4 -1,-0.3 2,-0.2 3,-0.1 0.815 120.8 -93.4 -53.0 -31.9 10.1 -11.4 -5.8 21 21 A G T <4 S+ 0 0 52 -3,-2.5 2,-0.3 1,-0.3 -2,-0.2 0.575 92.8 104.7 121.0 31.3 7.5 -13.8 -4.6 22 22 A T E < -B 18 0A 80 -4,-1.9 -4,-2.8 0, 0.0 -1,-0.3 -1.000 68.5-115.1-143.9 143.3 6.3 -12.0 -1.4 23 23 A F E -B 17 0A 96 -2,-0.3 -6,-0.3 -6,-0.2 -7,-0.1 -0.446 20.8-170.6 -72.6 145.0 3.3 -9.9 -0.4 24 24 A V E - 0 0 45 -8,-2.2 2,-0.3 1,-0.4 -7,-0.2 0.838 56.4 -49.1-102.2 -54.9 3.9 -6.2 0.4 25 25 A b E -B 16 0A 20 -9,-2.3 -9,-0.8 -18,-0.0 -1,-0.4 -0.965 58.6 -83.7-174.6 168.3 0.6 -4.9 1.9 26 26 A E - 0 0 105 -2,-0.3 -11,-0.2 -11,-0.2 -15,-0.1 -0.499 57.1 -74.3 -90.1 156.4 -3.2 -4.9 1.4 27 27 A G + 0 0 21 -13,-0.2 -15,-0.2 -2,-0.2 -1,-0.1 -0.237 62.1 150.3 -47.6 115.0 -5.4 -2.5 -0.7 28 28 A E + 0 0 98 -19,-0.5 2,-0.4 -21,-0.3 -1,-0.2 0.510 53.7 46.4-129.2 -13.0 -5.6 0.8 1.3 29 29 A S - 0 0 5 -20,-0.7 -17,-0.4 -22,-0.1 -1,-0.2 -0.946 65.4-147.0-143.0 120.8 -6.1 3.7 -1.2 30 30 A D - 0 0 53 -2,-0.4 5,-0.4 -19,-0.3 3,-0.3 -0.543 23.4-124.9 -79.6 143.0 -8.5 3.8 -4.1 31 31 A P S S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.830 116.9 48.7 -52.2 -33.7 -7.6 5.7 -7.4 32 32 A R S S+ 0 0 207 2,-0.1 -3,-0.0 3,-0.0 0, 0.0 0.782 102.3 73.0 -79.6 -29.8 -10.9 7.6 -6.8 33 33 A N S S- 0 0 26 -3,-0.3 2,-1.9 1,-0.1 -21,-0.1 -0.697 86.5-122.9 -89.7 138.8 -10.1 8.4 -3.1 34 34 A P S S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.568 72.8 118.9 -74.8 80.0 -7.4 11.0 -2.1 35 35 A K + 0 0 84 -2,-1.9 2,-0.2 -5,-0.4 -2,-0.1 -0.144 40.6 117.6-138.7 38.6 -5.3 8.6 0.0 36 36 A A - 0 0 62 -5,-0.1 -29,-0.0 -26,-0.0 -6,-0.0 -0.619 48.0-155.7-105.5 164.6 -2.0 8.7 -1.9 37 37 A c > - 0 0 50 -2,-0.2 2,-2.2 -31,-0.1 3,-0.8 -0.665 4.9-169.8-142.7 79.5 1.5 9.8 -0.9 38 38 A P T 3 S+ 0 0 120 0, 0.0 3,-0.1 0, 0.0 -33,-0.1 -0.498 70.1 77.0 -71.3 78.9 3.6 10.8 -3.9 39 39 A R T 3 S+ 0 0 218 -2,-2.2 -34,-0.0 1,-0.3 2,-0.0 0.335 78.1 63.2-149.1 -54.3 6.9 11.0 -1.9 40 40 A N < - 0 0 104 -3,-0.8 2,-0.3 2,-0.0 -1,-0.3 -0.152 64.7-146.1 -76.5 174.4 8.2 7.5 -1.2 41 41 A a - 0 0 64 -3,-0.1 -37,-0.2 -2,-0.0 -35,-0.2 -0.949 10.5-171.3-148.8 122.9 9.4 4.9 -3.8 42 42 A D > + 0 0 23 -37,-1.8 3,-1.0 -2,-0.3 -37,-0.2 -0.697 9.0 172.8-117.3 78.0 9.0 1.1 -3.6 43 43 A P T 3 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -40,-0.1 0.696 77.1 65.9 -57.4 -20.0 11.0 -0.5 -6.5 44 44 A R T 3 S+ 0 0 139 -3,-0.1 -25,-0.5 -26,-0.1 -24,-0.4 0.896 81.2 91.1 -71.1 -40.6 10.3 -4.0 -5.0 45 45 A I < + 0 0 19 -3,-1.0 -27,-0.3 -27,-0.2 -40,-0.1 -0.174 46.0 173.5 -54.8 148.3 6.5 -3.8 -5.6 46 46 A A - 0 0 43 -29,-2.3 2,-0.3 1,-0.5 -28,-0.2 0.615 56.2 -42.9-126.1 -40.5 5.4 -5.2 -8.9 47 47 A Y E -A 17 0A 122 -30,-2.0 -30,-3.0 -32,-0.1 2,-0.5 -0.945 58.2 -86.2-172.9-172.1 1.6 -5.1 -8.9 48 48 A G E -A 16 0A 16 -2,-0.3 2,-1.6 -32,-0.3 -32,-0.3 -0.966 25.7-142.6-122.4 116.3 -1.5 -5.8 -6.7 49 49 A I E -A 15 0A 84 -34,-2.5 -34,-1.0 -2,-0.5 -33,-0.0 -0.610 32.5-173.9 -79.1 90.8 -3.0 -9.3 -6.6 50 50 A d - 0 0 28 -2,-1.6 -36,-0.2 -36,-0.2 -37,-0.0 -0.494 37.3-119.7 -82.6 154.8 -6.7 -8.3 -6.5 51 51 A P S S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -37,-0.1 0.803 121.7 47.4 -60.6 -29.7 -9.6 -10.8 -6.1 52 52 A L 0 0 162 -39,-0.2 -38,-0.1 0, 0.0 -3,-0.0 0.801 360.0 360.0 -80.8 -32.3 -10.7 -9.6 -9.5 53 53 A A 0 0 97 -5,-0.1 -4,-0.0 0, 0.0 -39,-0.0 0.047 360.0 360.0-164.1 360.0 -7.2 -9.9 -10.9