==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR(TRYPSIN) 20-MAY-94 1ATD . COMPND 2 MOLECULE: ASCARIS TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ASCARIS SUUM; . AUTHOR G.M.CLORE,B.L.GRASBERGER,A.M.GRONENBORN . 62 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 23 37.1 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 14.5 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 . 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 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 E 0 0 230 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 25.5 -9.2 7.8 -10.3 2 2 A A + 0 0 38 10,-0.0 2,-1.3 3,-0.0 10,-0.9 -0.205 360.0 146.2-155.3 54.2 -9.8 7.2 -6.6 3 3 A E + 0 0 150 1,-0.2 8,-0.0 8,-0.1 0, 0.0 -0.543 20.0 134.0 -94.7 70.8 -7.8 9.8 -4.5 4 4 A K + 0 0 182 -2,-1.3 -1,-0.2 0, 0.0 2,-0.1 0.214 50.9 86.5-101.5 14.8 -10.3 10.1 -1.6 5 5 A a S S- 0 0 30 1,-0.2 6,-0.1 -3,-0.1 -2,-0.0 -0.238 73.7-125.4-100.0-167.5 -7.6 9.9 1.0 6 6 A T S S+ 0 0 139 1,-0.2 -1,-0.2 4,-0.1 0, 0.0 0.673 78.3 39.7-105.6 -94.7 -5.3 12.5 2.6 7 7 A K S S- 0 0 166 1,-0.1 -1,-0.2 4,-0.0 -2,-0.1 -0.110 94.1 -92.4 -56.2 157.6 -1.5 12.1 2.6 8 8 A P S S+ 0 0 99 0, 0.0 2,-2.2 0, 0.0 -2,-0.1 0.149 105.6 26.3 -58.3-174.6 0.1 10.7 -0.6 9 9 A N S S+ 0 0 36 1,-0.1 2,-0.3 31,-0.0 30,-0.2 -0.287 100.9 86.7 55.7 -82.4 0.8 6.9 -1.0 10 10 A E + 0 0 93 -2,-2.2 2,-0.3 44,-0.3 30,-0.2 -0.252 66.9 158.2 -48.0 104.2 -2.0 6.0 1.4 11 11 A Q E -A 39 0A 38 28,-3.2 28,-3.0 -2,-0.3 -8,-0.1 -0.814 47.7 -73.6-128.9 169.8 -4.8 6.0 -1.2 12 12 A W E -A 38 0A 95 -10,-0.9 2,-0.4 -2,-0.3 26,-0.2 -0.380 50.0-178.5 -65.2 138.2 -8.3 4.4 -1.5 13 13 A T E -A 37 0A 22 24,-1.1 24,-1.8 1,-0.1 3,-0.2 -0.998 28.9-156.1-140.1 135.4 -8.2 0.7 -2.1 14 14 A K S S+ 0 0 175 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.607 93.8 39.2 -84.5 -9.9 -11.2 -1.7 -2.6 15 15 A b S S+ 0 0 60 22,-0.1 -1,-0.3 20,-0.1 18,-0.0 -0.837 72.0 163.8-141.6 102.4 -9.0 -4.6 -1.5 16 16 A G + 0 0 3 18,-1.7 2,-0.7 -2,-0.3 18,-0.1 0.133 30.5 93.8 -94.6-146.8 -6.5 -4.1 1.4 17 17 A G S S+ 0 0 31 16,-0.3 16,-0.1 18,-0.1 2,-0.1 -0.858 85.8 22.9 101.8-113.9 -4.7 -6.8 3.4 18 18 A c + 0 0 45 -2,-0.7 2,-0.2 14,-0.2 16,-0.1 -0.377 67.0 174.5 -84.9 168.3 -1.3 -7.7 2.1 19 19 A E - 0 0 20 9,-0.1 8,-1.3 -2,-0.1 2,-0.2 -0.494 27.9 -80.4-144.7-144.8 0.8 -5.4 -0.1 20 20 A G - 0 0 0 26,-0.3 28,-1.0 6,-0.2 5,-0.3 -0.679 29.9-154.1-125.8-179.2 4.3 -5.2 -1.6 21 21 A T - 0 0 37 3,-1.1 3,-0.3 26,-0.2 28,-0.1 -0.821 45.1 -79.6-145.0-175.7 7.8 -4.3 -0.5 22 22 A d S S+ 0 0 62 26,-0.5 3,-0.1 -2,-0.2 25,-0.0 0.337 133.7 32.4 -74.3 12.4 11.2 -3.0 -1.9 23 23 A A S S+ 0 0 88 1,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.419 125.1 36.4-141.7 -11.7 11.7 -6.6 -3.0 24 24 A Q - 0 0 101 -3,-0.3 -3,-1.1 1,-0.1 -1,-0.1 -0.655 52.8-170.0-150.0 88.9 8.3 -8.0 -3.8 25 25 A K S S+ 0 0 91 -5,-0.3 2,-0.5 -2,-0.2 20,-0.1 0.842 90.0 35.0 -46.7 -33.8 5.7 -5.7 -5.5 26 26 A I S S- 0 0 115 -6,-0.1 -6,-0.2 -3,-0.1 -1,-0.2 -0.974 76.2-159.0-128.5 121.3 3.2 -8.5 -4.8 27 27 A V - 0 0 52 -8,-1.3 -9,-0.1 -2,-0.5 -3,-0.0 -0.828 28.5-111.1 -99.0 134.0 3.4 -10.8 -1.7 28 28 A P + 0 0 104 0, 0.0 2,-0.2 0, 0.0 -9,-0.1 -0.236 41.6 171.4 -59.0 148.9 1.7 -14.2 -1.8 29 29 A c - 0 0 51 2,-0.1 -11,-0.1 1,-0.1 -2,-0.0 -0.744 32.1-158.8-164.9 111.6 -1.4 -14.5 0.5 30 30 A T S S+ 0 0 142 -2,-0.2 -1,-0.1 0, 0.0 0, 0.0 0.803 79.9 82.1 -62.2 -26.2 -3.9 -17.3 0.7 31 31 A R S S- 0 0 179 1,-0.1 -2,-0.1 -3,-0.1 -14,-0.0 0.300 79.8-131.8 -59.5-159.2 -6.3 -14.8 2.2 32 32 A E - 0 0 178 1,-0.1 2,-0.3 0, 0.0 -14,-0.2 0.531 47.5 -59.5-123.4 -83.1 -8.4 -12.5 0.0 33 33 A b - 0 0 70 -16,-0.1 -16,-0.3 -19,-0.0 -1,-0.1 -0.984 41.2-102.8-166.9 159.4 -8.4 -8.8 0.9 34 34 A K - 0 0 116 -2,-0.3 -18,-1.7 1,-0.2 3,-0.1 -0.539 55.2 -81.8 -86.9 158.2 -9.4 -6.3 3.7 35 35 A P - 0 0 103 0, 0.0 -19,-0.2 0, 0.0 -1,-0.2 -0.084 67.6 -71.6 -53.1 159.5 -12.6 -4.3 3.5 36 36 A P S S+ 0 0 76 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.300 79.9 127.3 -56.7 130.2 -12.5 -1.1 1.4 37 37 A R E -A 13 0A 161 -24,-1.8 -24,-1.1 -3,-0.1 2,-0.1 -0.971 64.6 -68.7-174.7 163.6 -10.4 1.6 3.1 38 38 A a E S+A 12 0A 41 -2,-0.3 2,-0.3 -26,-0.2 -26,-0.2 -0.439 72.7 123.5 -64.4 135.7 -7.4 4.0 2.7 39 39 A E E -A 11 0A 34 -28,-3.0 -28,-3.2 -30,-0.2 2,-0.1 -0.940 58.7 -53.6-170.4-169.7 -4.2 2.1 2.4 40 40 A e - 0 0 4 -2,-0.3 2,-0.4 -30,-0.2 -30,-0.1 -0.324 40.0-142.2 -80.5 167.5 -1.1 1.4 0.3 41 41 A I >>> + 0 0 28 1,-0.1 5,-2.0 6,-0.1 4,-1.1 -0.863 21.9 173.0-135.9 102.0 -1.2 0.3 -3.4 42 42 A A T 345S+ 0 0 4 -2,-0.4 3,-0.1 1,-0.2 -1,-0.1 0.877 80.5 65.1 -75.2 -36.5 1.4 -2.2 -4.6 43 43 A S T 345S+ 0 0 112 1,-0.2 -1,-0.2 2,-0.1 -17,-0.1 0.639 106.5 47.1 -61.3 -9.7 -0.3 -2.6 -8.0 44 44 A A T <45S- 0 0 66 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.787 128.2 -90.9-100.3 -35.6 0.7 1.1 -8.5 45 45 A G T <5S+ 0 0 17 -4,-1.1 12,-1.0 1,-0.3 2,-0.3 0.439 78.2 134.8 135.1 11.5 4.4 0.9 -7.4 46 46 A F E < -B 56 0B 36 -5,-2.0 -1,-0.3 10,-0.2 -26,-0.3 -0.700 31.3-169.4 -91.0 141.7 4.2 1.7 -3.6 47 47 A V E -B 55 0B 2 8,-3.1 8,-3.0 -2,-0.3 2,-0.5 -0.786 25.5-104.9-124.0 169.0 6.2 -0.4 -1.1 48 48 A R E -B 54 0B 142 -28,-1.0 -26,-0.5 -2,-0.3 6,-0.2 -0.828 30.9-140.6 -98.5 126.9 6.3 -0.8 2.6 49 49 A D E >> -B 53 0B 49 4,-2.6 3,-2.3 -2,-0.5 4,-0.9 -0.557 28.5-108.3 -83.8 150.2 9.2 0.8 4.5 50 50 A A T 34 S+ 0 0 107 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.807 122.1 65.3 -45.4 -30.1 10.8 -1.0 7.4 51 51 A Q T 34 S- 0 0 152 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.160 124.3-107.3 -80.9 23.2 9.2 1.7 9.5 52 52 A G T <4 S+ 0 0 61 -3,-2.3 2,-0.5 1,-0.2 -2,-0.2 0.879 78.8 139.0 54.5 36.9 5.8 0.2 8.4 53 53 A N E < -B 49 0B 83 -4,-0.9 -4,-2.6 2,-0.0 2,-0.4 -0.952 54.3-131.7-118.4 121.4 5.4 3.3 6.2 54 54 A e E +B 48 0B 18 -2,-0.5 2,-0.3 -6,-0.2 -44,-0.3 -0.543 40.6 162.1 -71.0 122.1 4.0 3.0 2.6 55 55 A I E -B 47 0B 35 -8,-3.0 -8,-3.1 -2,-0.4 -10,-0.0 -0.983 43.7 -86.1-141.6 153.0 6.3 4.9 0.2 56 56 A K E -B 46 0B 90 -2,-0.3 3,-0.4 -10,-0.2 -10,-0.2 0.015 40.4-116.0 -48.3 164.5 6.9 5.0 -3.5 57 57 A F S > S+ 0 0 66 -12,-1.0 3,-1.3 1,-0.2 -1,-0.1 0.894 114.7 58.6 -74.7 -39.1 9.4 2.4 -4.9 58 58 A E T 3 S+ 0 0 170 1,-0.3 -1,-0.2 -13,-0.2 -2,-0.1 0.616 92.7 72.2 -66.2 -8.3 11.9 5.1 -6.0 59 59 A D T 3 S+ 0 0 91 -3,-0.4 -1,-0.3 -4,-0.0 -2,-0.1 0.120 77.5 111.8 -92.9 23.3 11.9 6.3 -2.4 60 60 A d S < S- 0 0 30 -3,-1.3 -3,-0.0 1,-0.2 -11,-0.0 -0.566 76.0 -95.8 -93.9 160.4 14.0 3.2 -1.4 61 61 A P 0 0 110 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 0.234 360.0 360.0 -56.1-168.5 17.6 3.1 -0.3 62 62 A K 0 0 270 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.637 360.0 360.0 -81.8 360.0 20.4 2.4 -2.8