==== 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 1ATB . 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) . 5240.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 41.9 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 . 8 12.9 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 0 229 0, 0.0 2,-0.5 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 113.3 -14.3 7.7 -9.0 2 2 A A - 0 0 58 1,-0.1 10,-0.2 10,-0.1 0, 0.0 -0.672 360.0-108.7 -81.5 121.5 -12.8 6.2 -5.9 3 3 A E - 0 0 161 -2,-0.5 9,-0.4 1,-0.1 2,-0.2 -0.119 37.9-138.6 -44.9 140.9 -12.6 8.7 -3.0 4 4 A K - 0 0 177 7,-0.1 7,-0.1 1,-0.1 -1,-0.1 -0.663 7.8-125.8-105.0 162.9 -9.0 9.8 -2.4 5 5 A a - 0 0 36 5,-0.4 -1,-0.1 -2,-0.2 4,-0.1 -0.217 19.4-115.7 -94.2-171.1 -7.2 10.3 0.9 6 6 A T S S+ 0 0 138 2,-0.1 -1,-0.1 -2,-0.1 5,-0.0 0.858 92.7 62.2 -95.4 -43.5 -5.3 13.4 2.1 7 7 A K S S- 0 0 135 1,-0.1 -2,-0.2 3,-0.1 0, 0.0 -0.571 91.4-106.5 -84.7 148.8 -1.7 12.0 2.4 8 8 A P S S+ 0 0 97 0, 0.0 2,-2.6 0, 0.0 -1,-0.1 0.057 98.4 21.3 -60.3-179.6 0.2 10.7 -0.7 9 9 A N S S+ 0 0 28 1,-0.1 2,-0.3 -4,-0.1 30,-0.2 -0.286 100.2 92.8 57.3 -78.6 0.7 7.0 -1.2 10 10 A E + 0 0 84 -2,-2.6 -5,-0.4 44,-0.2 2,-0.3 -0.214 61.2 155.8 -46.8 102.3 -2.2 6.1 1.1 11 11 A Q E -A 39 0A 91 28,-3.1 28,-2.8 -2,-0.3 26,-0.1 -0.837 49.9 -70.0-129.1 168.0 -5.0 5.8 -1.5 12 12 A W E +A 38 0A 83 -9,-0.4 2,-0.4 -2,-0.3 26,-0.2 -0.296 52.3 178.8 -59.8 137.1 -8.3 4.1 -1.8 13 13 A T E -A 37 0A 17 24,-1.0 24,-2.0 22,-0.1 3,-0.2 -0.998 30.3-153.3-141.8 136.9 -8.0 0.3 -2.1 14 14 A K S S+ 0 0 166 -2,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.681 95.4 35.6 -82.6 -15.8 -10.7 -2.3 -2.3 15 15 A b S S+ 0 0 49 22,-0.1 -1,-0.3 20,-0.1 19,-0.1 -0.823 75.1 163.5-139.5 99.1 -8.4 -5.0 -0.9 16 16 A G B +B 34 0B 0 18,-1.2 2,-2.3 -2,-0.4 18,-1.1 0.039 44.8 71.8 -94.7-153.3 -5.9 -3.9 1.8 17 17 A G S S+ 0 0 31 16,-0.2 2,-0.2 18,-0.1 16,-0.1 -0.409 96.1 59.4 80.4 -66.9 -3.9 -5.9 4.3 18 18 A c + 0 0 28 -2,-2.3 2,-0.2 14,-0.2 24,-0.2 -0.602 63.8 134.6 -94.1 157.0 -1.6 -7.4 1.7 19 19 A E - 0 0 23 -2,-0.2 8,-1.7 22,-0.1 2,-0.2 -0.746 46.1 -70.4-165.1-146.5 0.7 -5.3 -0.6 20 20 A G - 0 0 1 26,-0.4 28,-1.1 -2,-0.2 5,-0.3 -0.728 31.6-155.7-125.1 175.4 4.2 -5.1 -1.9 21 21 A T - 0 0 49 3,-1.2 3,-0.2 26,-0.2 28,-0.1 -0.837 43.7 -87.6-141.9 179.3 7.7 -4.3 -0.6 22 22 A d S S+ 0 0 63 26,-0.5 3,-0.1 -2,-0.3 25,-0.0 0.375 132.6 34.1 -74.0 10.1 11.1 -3.0 -1.8 23 23 A A S S+ 0 0 88 1,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.446 125.4 35.4-136.7 -14.5 11.8 -6.7 -2.5 24 24 A Q - 0 0 106 -3,-0.2 -3,-1.2 1,-0.1 -1,-0.1 -0.676 55.8-167.3-147.6 88.9 8.4 -8.1 -3.5 25 25 A K S S+ 0 0 104 -5,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.829 88.8 28.8 -44.1 -34.7 6.1 -5.9 -5.6 26 26 A I S S- 0 0 131 -6,-0.1 -6,-0.2 -3,-0.1 -1,-0.2 -0.967 73.8-154.8-136.2 121.9 3.4 -8.5 -4.8 27 27 A V - 0 0 52 -8,-1.7 2,-0.1 -2,-0.4 -3,-0.0 -0.782 34.3-106.2 -93.0 134.0 3.2 -10.8 -1.8 28 28 A P + 0 0 116 0, 0.0 2,-0.3 0, 0.0 -9,-0.1 -0.360 52.3 166.4 -59.4 128.5 1.2 -14.1 -2.2 29 29 A c - 0 0 67 -2,-0.1 4,-0.1 -11,-0.1 -11,-0.0 -0.999 26.0-146.6-148.1 144.5 -2.1 -13.8 -0.4 30 30 A T - 0 0 102 -2,-0.3 2,-1.4 1,-0.1 -1,-0.0 0.136 65.8 -47.7 -88.5-152.2 -5.3 -15.7 -0.4 31 31 A R S S+ 0 0 250 1,-0.2 2,-0.8 2,-0.0 -1,-0.1 0.003 99.9 117.6 -73.7 36.9 -8.8 -14.4 0.1 32 32 A E + 0 0 149 -2,-1.4 2,-0.6 -17,-0.0 -14,-0.2 -0.565 33.0 149.3-103.8 69.2 -7.5 -12.4 3.1 33 33 A b - 0 0 66 -2,-0.8 -16,-0.2 -16,-0.1 -2,-0.0 -0.892 45.8-126.3-105.8 116.9 -8.2 -8.8 1.8 34 34 A K B -B 16 0B 123 -18,-1.1 -18,-1.2 -2,-0.6 3,-0.1 -0.124 45.1 -80.5 -53.2 158.1 -8.9 -6.2 4.5 35 35 A P - 0 0 97 0, 0.0 -19,-0.3 0, 0.0 -1,-0.1 -0.103 64.5 -72.8 -58.2 161.2 -12.2 -4.3 3.9 36 36 A P S S+ 0 0 80 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.346 79.8 126.1 -57.5 127.2 -12.2 -1.3 1.4 37 37 A R E -A 13 0A 179 -24,-2.0 -24,-1.0 -3,-0.1 -26,-0.1 -0.975 65.6 -65.1-174.3 162.7 -10.3 1.6 3.0 38 38 A a E S+A 12 0A 47 -2,-0.3 2,-0.3 -26,-0.2 -26,-0.2 -0.368 75.7 118.0 -58.5 133.7 -7.5 4.2 2.4 39 39 A E E -A 11 0A 48 -28,-2.8 -28,-3.1 -30,-0.2 -34,-0.1 -0.970 61.7 -45.0-175.2-172.3 -4.1 2.3 2.3 40 40 A e - 0 0 7 -2,-0.3 2,-0.4 -30,-0.2 -30,-0.1 -0.229 44.8-146.4 -70.6 163.8 -1.1 1.4 0.2 41 41 A I >>> + 0 0 26 1,-0.1 5,-1.9 6,-0.1 4,-1.3 -0.909 19.7 178.6-138.3 110.5 -1.3 0.3 -3.4 42 42 A A T 345S+ 0 0 12 -2,-0.4 -1,-0.1 1,-0.2 -23,-0.1 0.895 82.6 67.2 -76.4 -38.8 1.0 -2.3 -5.0 43 43 A S T 345S+ 0 0 126 1,-0.2 -1,-0.2 2,-0.1 -17,-0.0 0.659 107.1 44.7 -56.6 -11.7 -0.7 -2.3 -8.4 44 44 A A T <45S- 0 0 62 -3,-0.5 -1,-0.2 2,-0.1 -2,-0.2 0.825 125.0 -95.0-100.0 -42.0 0.6 1.3 -8.6 45 45 A G T <5S+ 0 0 15 -4,-1.3 12,-1.1 1,-0.2 2,-0.4 0.496 73.1 139.3 134.0 20.3 4.2 0.9 -7.4 46 46 A F E < -C 56 0C 32 -5,-1.9 -26,-0.4 10,-0.2 2,-0.3 -0.761 29.5-167.1 -94.9 138.5 4.1 1.8 -3.7 47 47 A V E -C 55 0C 1 8,-2.8 8,-3.2 -2,-0.4 2,-0.6 -0.792 21.8-115.4-119.9 164.9 6.1 -0.3 -1.2 48 48 A R E -C 54 0C 103 -28,-1.1 -26,-0.5 -2,-0.3 6,-0.2 -0.881 26.8-136.9-105.1 120.9 6.1 -0.6 2.6 49 49 A D E >> -C 53 0C 40 4,-3.2 3,-2.3 -2,-0.6 4,-1.0 -0.388 32.1-103.3 -71.6 151.4 9.3 0.5 4.4 50 50 A A T 34 S+ 0 0 106 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.772 124.6 67.6 -45.2 -24.7 10.6 -1.7 7.2 51 51 A Q T 34 S- 0 0 154 2,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.159 122.8-108.8 -83.5 22.3 9.0 1.0 9.4 52 52 A G T <4 S+ 0 0 51 -3,-2.3 2,-0.5 1,-0.2 -2,-0.2 0.892 76.0 142.1 53.4 39.4 5.6 -0.2 8.1 53 53 A N E < -C 49 0C 83 -4,-1.0 -4,-3.2 2,-0.0 2,-0.4 -0.946 50.7-134.4-117.5 120.6 5.5 3.1 6.1 54 54 A e E +C 48 0C 26 -2,-0.5 2,-0.3 -6,-0.2 -44,-0.2 -0.563 41.2 153.8 -73.7 123.3 3.9 3.1 2.6 55 55 A I E -C 47 0C 34 -8,-3.2 -8,-2.8 -2,-0.4 5,-0.0 -0.994 48.9 -81.8-148.9 152.9 6.1 5.0 0.2 56 56 A K E -C 46 0C 94 -2,-0.3 3,-0.3 -10,-0.2 -10,-0.2 0.002 43.5-113.5 -46.6 160.3 6.9 5.1 -3.5 57 57 A F S > S+ 0 0 72 -12,-1.1 3,-1.4 1,-0.2 -1,-0.1 0.870 119.3 57.2 -67.9 -33.5 9.4 2.5 -4.7 58 58 A E T 3 S+ 0 0 176 1,-0.3 -1,-0.2 -13,-0.2 -2,-0.1 0.783 95.9 64.5 -67.7 -24.7 11.8 5.3 -5.6 59 59 A D T 3 S+ 0 0 89 -3,-0.3 -1,-0.3 -12,-0.0 -2,-0.2 0.245 80.2 123.5 -82.8 16.6 11.6 6.5 -1.9 60 60 A d S < S- 0 0 26 -3,-1.4 -3,-0.0 1,-0.1 -4,-0.0 -0.349 75.8 -85.2 -74.4 159.3 13.2 3.2 -0.9 61 61 A P 0 0 86 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.262 360.0 360.0 -60.0 150.1 16.5 3.1 1.1 62 62 A K 0 0 270 -3,-0.1 -2,-0.1 0, 0.0 0, 0.0 0.925 360.0 360.0 -44.5 360.0 19.6 3.4 -1.0