==== 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 1ATE . 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) . 4952.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 45.2 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 . 11 17.7 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 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 . 10 16.1 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 . 1 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 1.3 -10.7 9.3 -11.3 2 2 A A + 0 0 59 10,-0.1 2,-1.0 3,-0.0 10,-0.1 -0.181 360.0 144.7-149.5 48.9 -11.8 8.3 -7.8 3 3 A E + 0 0 119 1,-0.1 8,-0.0 8,-0.1 0, 0.0 -0.777 7.3 161.5 -95.0 101.1 -9.2 9.4 -5.3 4 4 A K + 0 0 175 -2,-1.0 2,-0.2 2,-0.0 -1,-0.1 0.228 47.2 98.7-101.6 14.3 -11.1 10.4 -2.1 5 5 A a - 0 0 25 1,-0.1 6,-0.1 4,-0.1 4,-0.1 -0.669 49.8-169.4-100.1 157.3 -8.0 10.2 0.1 6 6 A T + 0 0 129 -2,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.798 60.8 76.3-108.2 -66.0 -5.8 13.2 1.1 7 7 A K S S- 0 0 130 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 -0.039 93.0 -94.4 -45.9 153.1 -2.5 12.0 2.7 8 8 A P S S+ 0 0 99 0, 0.0 2,-2.5 0, 0.0 -2,-0.1 -0.115 100.2 6.5 -65.2 169.7 0.1 10.7 0.2 9 9 A N S S+ 0 0 37 1,-0.1 2,-0.3 -3,-0.1 30,-0.2 -0.261 102.2 97.9 56.0 -78.2 0.4 7.0 -0.7 10 10 A E + 0 0 90 -2,-2.5 2,-0.3 44,-0.2 30,-0.2 -0.133 58.4 160.9 -42.1 96.0 -2.7 6.1 1.3 11 11 A Q E -A 39 0A 76 28,-3.0 28,-3.1 -2,-0.3 26,-0.1 -0.774 49.5 -74.1-119.3 166.2 -5.2 6.0 -1.6 12 12 A W E +A 38 0A 110 -2,-0.3 2,-0.4 26,-0.3 26,-0.2 -0.383 55.0 172.8 -61.9 129.0 -8.6 4.4 -2.0 13 13 A T E -A 37 0A 22 24,-1.2 24,-1.6 1,-0.2 3,-0.2 -0.951 26.4-157.9-141.9 120.1 -8.2 0.7 -2.4 14 14 A K S S+ 0 0 154 -2,-0.4 2,-0.9 1,-0.2 -1,-0.2 0.984 90.5 37.4 -60.7 -59.0 -11.1 -1.7 -2.5 15 15 A b S S+ 0 0 70 21,-0.1 -1,-0.2 18,-0.0 17,-0.1 -0.806 79.1 162.0 -98.6 102.8 -9.2 -4.8 -1.4 16 16 A G B +B 34 0B 7 18,-1.8 2,-0.7 -2,-0.9 18,-0.5 0.124 23.9 100.2 -94.8-147.0 -6.5 -3.8 1.2 17 17 A G S S+ 0 0 22 16,-0.3 16,-0.1 18,-0.1 23,-0.1 -0.875 82.1 20.1 108.9-106.6 -4.6 -6.0 3.6 18 18 A c + 0 0 36 -2,-0.7 2,-0.2 14,-0.4 24,-0.2 -0.063 63.2 176.2 -86.9-167.3 -1.1 -6.9 2.5 19 19 A E - 0 0 19 22,-0.1 8,-1.2 23,-0.1 2,-0.3 -0.721 29.5 -73.4-165.3-144.7 1.1 -5.1 -0.0 20 20 A G - 0 0 0 26,-0.4 28,-2.5 -2,-0.2 5,-0.3 -0.895 29.8-144.4-133.7 164.9 4.6 -5.2 -1.5 21 21 A T - 0 0 40 3,-1.4 28,-0.1 -2,-0.3 5,-0.0 -0.677 40.8 -92.9-121.5 177.6 8.2 -4.3 -0.4 22 22 A d S S+ 0 0 62 26,-0.5 3,-0.1 1,-0.2 27,-0.1 0.455 132.6 34.4 -71.3 4.6 11.3 -2.9 -2.1 23 23 A A S S+ 0 0 87 1,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.514 126.6 35.7-128.8 -22.2 12.2 -6.5 -2.6 24 24 A Q - 0 0 105 1,-0.1 -3,-1.4 3,-0.0 -2,-0.1 -0.612 57.0-178.4-136.9 76.1 8.8 -8.2 -3.1 25 25 A K S S+ 0 0 94 -5,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.781 84.7 42.1 -45.1 -25.6 6.5 -5.9 -5.0 26 26 A I S S- 0 0 105 -6,-0.1 -6,-0.2 -3,-0.1 -1,-0.2 -0.957 74.3-164.0-129.9 116.1 4.0 -8.7 -4.6 27 27 A V - 0 0 48 -8,-1.2 2,-0.3 -2,-0.5 -9,-0.1 -0.830 33.2-108.5 -97.9 133.9 3.6 -10.6 -1.3 28 28 A P + 0 0 110 0, 0.0 2,-0.4 0, 0.0 -9,-0.1 -0.418 52.0 161.6 -61.8 119.7 1.7 -14.0 -1.4 29 29 A c - 0 0 56 -2,-0.3 -2,-0.0 -11,-0.1 -11,-0.0 -0.937 30.0-140.2-147.1 121.0 -1.6 -13.4 0.3 30 30 A T - 0 0 90 -2,-0.4 2,-1.8 1,-0.2 -1,-0.1 0.386 66.0 -49.7 -56.5-157.3 -4.7 -15.5 0.1 31 31 A R S S+ 0 0 231 1,-0.2 2,-1.3 2,-0.0 -1,-0.2 -0.068 93.2 131.2 -74.5 41.5 -8.2 -14.0 -0.1 32 32 A E + 0 0 125 -2,-1.8 2,-0.6 -17,-0.1 -14,-0.4 -0.429 26.7 156.6 -92.5 61.8 -7.3 -11.8 2.9 33 33 A b - 0 0 71 -2,-1.3 -16,-0.3 -16,-0.1 -2,-0.0 -0.774 37.7-133.7 -91.0 121.9 -8.4 -8.5 1.4 34 34 A K B -B 16 0B 116 -2,-0.6 -18,-1.8 -18,-0.5 3,-0.1 -0.307 37.2 -85.3 -68.1 157.9 -9.3 -5.8 4.0 35 35 A P - 0 0 100 0, 0.0 -19,-0.3 0, 0.0 -1,-0.1 -0.064 64.3 -69.4 -57.6 165.7 -12.5 -3.9 3.5 36 36 A P S S+ 0 0 72 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.348 79.7 125.2 -59.5 131.9 -12.5 -0.8 1.2 37 37 A R E -A 13 0A 173 -24,-1.6 -24,-1.2 -3,-0.1 2,-0.3 -0.945 67.0 -71.8-179.3 158.9 -10.6 2.1 2.7 38 38 A a E S+A 12 0A 37 -2,-0.3 2,-0.3 -26,-0.2 -26,-0.3 -0.479 75.1 121.8 -64.4 125.5 -7.7 4.5 2.1 39 39 A E E -A 11 0A 50 -28,-3.1 -28,-3.0 -2,-0.3 -34,-0.0 -0.922 61.2 -47.1-165.0-171.0 -4.5 2.6 2.2 40 40 A e - 0 0 7 -2,-0.3 2,-0.4 -30,-0.2 -30,-0.1 -0.241 45.4-146.1 -69.7 162.3 -1.3 1.6 0.4 41 41 A I >>> + 0 0 20 1,-0.1 5,-1.9 -21,-0.0 4,-1.2 -0.910 19.5 179.5-136.4 109.9 -1.5 0.3 -3.2 42 42 A A T 345S+ 0 0 15 -2,-0.4 -1,-0.1 1,-0.2 -23,-0.1 0.881 83.8 64.8 -75.6 -36.0 0.9 -2.4 -4.6 43 43 A S T 345S+ 0 0 118 1,-0.2 -1,-0.2 2,-0.1 -17,-0.0 0.695 106.0 46.8 -60.6 -15.6 -0.7 -2.4 -8.0 44 44 A A T <45S- 0 0 68 -3,-0.5 -1,-0.2 2,-0.1 -2,-0.2 0.832 126.3 -94.0 -94.7 -37.5 0.5 1.2 -8.4 45 45 A G T <5S+ 0 0 19 -4,-1.2 12,-0.8 1,-0.2 2,-0.3 0.483 71.8 144.2 133.1 16.6 4.1 0.7 -7.2 46 46 A F E < -C 56 0C 19 -5,-1.9 -26,-0.4 10,-0.2 2,-0.3 -0.671 26.3-169.7 -85.9 138.4 4.0 1.6 -3.4 47 47 A V E -C 55 0C 0 8,-2.8 8,-3.0 -2,-0.3 2,-0.7 -0.927 23.7-120.6-127.8 152.8 6.3 -0.5 -1.2 48 48 A R E -C 54 0C 75 -28,-2.5 -26,-0.5 -2,-0.3 6,-0.3 -0.811 31.1-129.8 -95.1 114.1 6.5 -0.8 2.6 49 49 A D E >> -C 53 0C 24 4,-3.1 3,-3.0 -2,-0.7 4,-0.7 -0.132 35.7 -95.4 -54.8 158.3 10.0 0.2 3.9 50 50 A A T 34 S+ 0 0 107 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.802 130.2 61.8 -47.6 -28.9 11.7 -2.4 6.2 51 51 A Q T 34 S- 0 0 134 2,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.222 127.2-103.6 -83.6 19.0 10.2 -0.2 9.0 52 52 A G T <4 S+ 0 0 54 -3,-3.0 2,-0.7 -4,-0.2 -2,-0.2 0.898 71.2 154.6 62.4 39.6 6.8 -1.1 7.6 53 53 A N E < -C 49 0C 69 -4,-0.7 -4,-3.1 2,-0.0 2,-0.7 -0.873 42.3-137.4-105.1 113.6 6.5 2.4 6.0 54 54 A e E +C 48 0C 38 -2,-0.7 2,-0.3 -6,-0.3 -6,-0.2 -0.518 46.3 144.4 -69.4 110.6 4.2 2.6 3.0 55 55 A I E -C 47 0C 36 -8,-3.0 -8,-2.8 -2,-0.7 -2,-0.0 -0.995 54.5 -81.0-148.4 152.4 6.0 4.8 0.5 56 56 A K E -C 46 0C 92 -2,-0.3 3,-0.3 -10,-0.2 -10,-0.2 0.055 46.0-110.5 -44.1 162.1 6.5 5.0 -3.3 57 57 A F S > S+ 0 0 80 -12,-0.8 3,-1.0 1,-0.2 -1,-0.1 0.880 120.3 52.3 -67.6 -36.5 9.0 2.6 -4.8 58 58 A E T 3 S+ 0 0 145 1,-0.3 -1,-0.2 -13,-0.1 -2,-0.1 0.722 94.0 72.4 -72.5 -19.1 11.4 5.5 -5.6 59 59 A D T 3 S+ 0 0 82 -3,-0.3 -1,-0.3 -12,-0.0 -2,-0.1 0.252 77.4 117.5 -79.5 17.3 11.1 6.6 -1.9 60 60 A d S < S- 0 0 23 -3,-1.0 -3,-0.0 1,-0.1 -4,-0.0 -0.453 74.7 -93.4 -82.9 158.8 13.3 3.6 -1.0 61 61 A P 0 0 89 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.218 360.0 360.0 -55.0-172.3 16.8 3.9 0.5 62 62 A K 0 0 257 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.683 360.0 360.0 -77.7 360.0 19.9 4.0 -1.6