==== 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 1ATA . 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) . 5299.0 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 . 2 3.2 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 . 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 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 . 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 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 0 233 0, 0.0 2,-1.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -76.3 -15.7 8.8 -7.2 2 2 A A - 0 0 52 10,-0.1 10,-0.2 1,-0.0 2,-0.2 -0.727 360.0-133.3 -96.7 89.6 -12.9 7.2 -5.0 3 3 A E - 0 0 163 -2,-1.2 9,-0.0 8,-0.1 -1,-0.0 -0.148 26.7-139.7 -43.9 100.3 -12.5 9.7 -2.2 4 4 A K - 0 0 175 -2,-0.2 7,-0.1 1,-0.1 2,-0.1 -0.042 15.9-117.0 -57.4 169.1 -8.7 10.1 -2.2 5 5 A a - 0 0 34 5,-0.3 -1,-0.1 2,-0.2 6,-0.1 -0.193 19.0-108.6 -97.8-166.4 -7.0 10.2 1.2 6 6 A T S S+ 0 0 133 2,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.929 95.6 52.4 -90.4 -64.8 -4.9 13.0 2.8 7 7 A K S S- 0 0 140 1,-0.1 -2,-0.2 4,-0.0 -1,-0.0 -0.402 93.9-105.0 -72.1 150.5 -1.3 11.8 2.7 8 8 A P S S+ 0 0 93 0, 0.0 2,-2.5 0, 0.0 -1,-0.1 0.084 100.5 26.4 -60.4-175.2 0.2 10.5 -0.6 9 9 A N S S+ 0 0 25 1,-0.1 2,-0.5 -4,-0.1 30,-0.2 -0.292 99.0 90.0 57.1 -80.1 0.6 6.8 -1.2 10 10 A E + 0 0 90 -2,-2.5 -5,-0.3 44,-0.3 2,-0.3 -0.233 65.1 159.1 -47.8 99.8 -2.2 5.9 1.3 11 11 A Q E -A 39 0A 92 28,-3.0 28,-2.9 -2,-0.5 26,-0.1 -0.807 48.2 -74.4-125.1 166.7 -5.0 5.9 -1.3 12 12 A W E -A 38 0A 89 -2,-0.3 2,-0.4 26,-0.2 26,-0.2 -0.344 50.8-179.1 -61.8 136.0 -8.4 4.4 -1.5 13 13 A T E -A 37 0A 21 24,-1.0 24,-2.0 22,-0.1 3,-0.3 -0.995 29.4-155.6-139.7 132.6 -8.4 0.7 -2.1 14 14 A K S S+ 0 0 174 -2,-0.4 2,-0.2 1,-0.3 -1,-0.1 0.590 96.4 37.0 -81.7 -7.4 -11.4 -1.6 -2.5 15 15 A b S S+ 0 0 56 22,-0.1 -1,-0.3 20,-0.1 19,-0.1 -0.704 74.0 167.7-145.2 89.9 -9.2 -4.5 -1.4 16 16 A G + 0 0 6 18,-1.4 2,-0.5 19,-0.5 18,-0.4 0.331 27.1 104.0 -78.5-145.0 -6.6 -3.8 1.3 17 17 A G S S+ 0 0 17 16,-0.2 23,-0.1 18,-0.1 16,-0.1 -0.905 79.6 2.2 109.1-129.9 -4.6 -6.4 3.1 18 18 A c - 0 0 37 -2,-0.5 2,-0.2 9,-0.1 24,-0.2 -0.196 65.8-175.6 -84.8-177.3 -1.0 -7.1 2.3 19 19 A E - 0 0 25 9,-0.1 8,-1.6 22,-0.1 2,-0.2 -0.724 26.9 -67.4-154.1-155.5 1.1 -5.3 -0.3 20 20 A G B -b 47 0B 0 26,-0.5 28,-1.1 -2,-0.2 5,-0.3 -0.479 36.4-151.3-104.2 177.7 4.5 -5.1 -2.0 21 21 A T - 0 0 45 3,-1.3 3,-0.3 26,-0.2 28,-0.1 -0.860 40.0 -91.1-140.7 175.6 8.0 -4.3 -0.7 22 22 A d S S+ 0 0 62 26,-0.5 3,-0.1 -2,-0.3 27,-0.0 0.422 132.4 32.0 -71.7 7.7 11.2 -2.9 -2.0 23 23 A A S S+ 0 0 90 1,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.411 125.6 38.2-138.1 -10.2 12.1 -6.5 -2.7 24 24 A Q - 0 0 100 -3,-0.3 -3,-1.3 1,-0.1 -1,-0.1 -0.668 56.6-164.9-148.9 89.2 8.7 -8.1 -3.6 25 25 A K S S+ 0 0 98 -5,-0.3 2,-0.4 -2,-0.2 20,-0.1 0.801 92.2 30.1 -42.5 -32.0 6.2 -6.1 -5.6 26 26 A I S S- 0 0 132 -6,-0.1 -6,-0.2 -3,-0.1 -1,-0.2 -0.940 77.5-155.5-136.4 115.6 3.7 -8.7 -4.4 27 27 A V - 0 0 50 -8,-1.6 -9,-0.1 -2,-0.4 -3,-0.0 -0.738 29.7-110.1 -90.1 133.4 4.0 -10.5 -1.1 28 28 A P + 0 0 105 0, 0.0 2,-0.3 0, 0.0 -9,-0.1 -0.278 43.8 169.7 -59.7 143.9 2.2 -14.0 -0.9 29 29 A c - 0 0 61 2,-0.1 -11,-0.1 -11,-0.1 -2,-0.0 -0.818 35.4-153.0-161.4 116.7 -0.8 -14.0 1.4 30 30 A T S S+ 0 0 150 -2,-0.3 -1,-0.1 0, 0.0 0, 0.0 0.630 75.6 97.0 -66.0 -9.9 -3.5 -16.7 1.9 31 31 A R - 0 0 192 1,-0.1 -2,-0.1 -3,-0.0 -14,-0.0 0.136 68.8-141.8 -64.9-168.5 -5.8 -13.9 2.9 32 32 A E - 0 0 178 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.600 54.2 -44.6-122.2 -77.0 -8.3 -12.3 0.4 33 33 A b - 0 0 70 -16,-0.1 -16,-0.2 3,-0.0 -17,-0.1 -0.781 47.2-124.6-168.2 119.0 -8.9 -8.6 0.7 34 34 A K - 0 0 127 -18,-0.4 -18,-1.4 -2,-0.2 3,-0.2 -0.223 52.0 -79.2 -61.2 158.0 -9.4 -6.3 3.7 35 35 A P - 0 0 98 0, 0.0 -19,-0.5 0, 0.0 -1,-0.1 -0.059 66.2 -72.2 -54.7 161.0 -12.6 -4.1 3.5 36 36 A P S S+ 0 0 78 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.352 80.4 127.7 -57.7 125.8 -12.6 -0.9 1.4 37 37 A R E -A 13 0A 185 -24,-2.0 -24,-1.0 -3,-0.2 -22,-0.1 -0.976 65.1 -70.4-173.0 160.8 -10.4 1.7 3.1 38 38 A a E S+A 12 0A 44 -2,-0.3 2,-0.3 -26,-0.2 -26,-0.2 -0.403 73.7 121.7 -60.5 132.7 -7.5 4.1 2.6 39 39 A E E -A 11 0A 46 -28,-2.9 -28,-3.0 -30,-0.2 -34,-0.1 -0.961 59.8 -51.0-171.8-172.8 -4.2 2.1 2.3 40 40 A e - 0 0 6 -2,-0.3 2,-0.4 -30,-0.2 -30,-0.1 -0.278 42.0-145.0 -74.2 164.1 -1.2 1.3 0.2 41 41 A I >>> + 0 0 27 1,-0.1 5,-1.8 6,-0.1 4,-1.3 -0.894 20.1 176.1-136.8 107.0 -1.4 0.2 -3.5 42 42 A A T 345S+ 0 0 12 -2,-0.4 -1,-0.1 1,-0.2 -23,-0.1 0.907 81.4 65.9 -75.5 -41.3 1.0 -2.4 -4.9 43 43 A S T 345S+ 0 0 115 1,-0.2 -1,-0.2 2,-0.1 -17,-0.0 0.608 107.8 46.0 -57.4 -6.3 -0.7 -2.5 -8.4 44 44 A A T <45S- 0 0 63 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.806 125.3 -93.7-103.6 -42.7 0.5 1.1 -8.6 45 45 A G T <5S+ 0 0 18 -4,-1.3 12,-1.2 1,-0.2 2,-0.4 0.506 73.1 138.8 135.2 22.1 4.1 0.9 -7.4 46 46 A F E < - C 0 56B 34 -5,-1.8 -26,-0.5 10,-0.2 2,-0.3 -0.792 29.2-168.0 -97.3 136.6 4.0 1.7 -3.7 47 47 A V E -bC 20 55B 2 8,-3.0 8,-3.2 -2,-0.4 2,-0.6 -0.755 22.2-114.9-118.0 166.6 6.2 -0.4 -1.3 48 48 A R E - C 0 54B 120 -28,-1.1 -26,-0.5 -2,-0.3 6,-0.2 -0.892 26.4-137.6-106.4 120.7 6.3 -0.7 2.5 49 49 A D E >> - C 0 53B 38 4,-3.1 3,-2.3 -2,-0.6 4,-1.0 -0.403 32.7-103.1 -72.3 151.0 9.4 0.5 4.3 50 50 A A T 34 S+ 0 0 106 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.765 124.6 67.3 -44.7 -24.1 10.8 -1.6 7.1 51 51 A Q T 34 S- 0 0 153 2,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.138 123.1-107.9 -85.2 23.1 9.2 1.0 9.3 52 52 A G T <4 S+ 0 0 52 -3,-2.3 2,-0.5 1,-0.2 -2,-0.2 0.888 75.8 143.1 53.9 39.2 5.8 -0.2 8.1 53 53 A N E < -C 49 0B 88 -4,-1.0 -4,-3.1 2,-0.0 2,-0.6 -0.942 50.5-135.1-116.1 120.3 5.5 3.0 6.0 54 54 A e E +C 48 0B 19 -2,-0.5 2,-0.3 -6,-0.2 -44,-0.3 -0.587 41.7 155.2 -74.8 115.0 3.9 2.9 2.6 55 55 A I E -C 47 0B 36 -8,-3.2 -8,-3.0 -2,-0.6 5,-0.0 -0.974 47.7 -83.5-140.0 154.2 6.1 4.9 0.2 56 56 A K E -C 46 0B 105 -2,-0.3 -10,-0.2 -10,-0.2 -1,-0.1 0.019 42.6-112.0 -48.0 162.6 6.8 5.0 -3.6 57 57 A F S > S+ 0 0 76 -12,-1.2 3,-1.3 1,-0.2 -1,-0.1 0.864 119.7 54.5 -68.9 -33.9 9.3 2.5 -4.9 58 58 A E T 3 S+ 0 0 183 1,-0.3 -1,-0.2 -13,-0.2 -2,-0.1 0.809 96.4 65.6 -69.9 -27.2 11.7 5.3 -5.7 59 59 A D T 3 S+ 0 0 87 -3,-0.1 -1,-0.3 -12,-0.0 -2,-0.2 0.333 80.3 125.3 -76.7 12.1 11.4 6.5 -2.1 60 60 A d S < S- 0 0 26 -3,-1.3 -3,-0.0 1,-0.1 -4,-0.0 -0.250 71.1 -95.0 -67.3 159.7 13.2 3.2 -1.2 61 61 A P 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -12,-0.0 0.284 360.0 360.0 -55.6-162.7 16.4 3.3 0.8 62 62 A K 0 0 276 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.825 360.0 360.0-120.2 360.0 19.8 3.2 -1.0