==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COAGULATION INHIBITOR 09-JAN-90 6HIR . COMPND 2 MOLECULE: HIRUDIN VARIANT-1; . SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; . AUTHOR G.M.CLORE,A.M.GRONENBORN . 49 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 21 42.9 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 . 6 12.2 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 . 2 4.1 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 . 6 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 6.1 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+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 . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 V 0 0 189 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.8 -14.1 5.3 -5.2 2 2 A V - 0 0 117 19,-0.0 2,-0.1 0, 0.0 0, 0.0 -0.982 360.0-145.4-131.2 142.0 -11.0 6.2 -3.1 3 3 A Y - 0 0 111 -2,-0.4 11,-0.2 11,-0.2 2,-0.1 -0.334 25.5-100.8 -95.2-178.6 -9.3 4.4 -0.2 4 4 A T - 0 0 70 9,-0.4 -1,-0.2 43,-0.2 2,-0.1 -0.185 44.6 -82.8 -91.3-171.6 -7.5 5.9 2.8 5 5 A D - 0 0 107 9,-0.2 -1,-0.2 1,-0.1 2,-0.1 -0.437 44.1-108.6 -89.6 168.2 -3.7 6.2 3.4 6 6 A a - 0 0 25 9,-0.8 -1,-0.1 -2,-0.1 3,-0.1 -0.475 25.8-179.5 -92.9 167.3 -1.5 3.4 4.7 7 7 A T + 0 0 102 1,-0.3 2,-0.3 -2,-0.1 -1,-0.1 0.392 68.6 31.8-141.0 -11.4 0.2 3.2 8.2 8 8 A E S > S- 0 0 124 22,-0.0 3,-0.5 21,-0.0 2,-0.4 -0.895 85.5 -94.0-142.3 172.0 2.1 -0.0 8.0 9 9 A S T 3 S+ 0 0 73 -2,-0.3 20,-0.2 1,-0.2 3,-0.1 -0.761 102.2 36.9 -93.9 135.7 4.0 -2.1 5.4 10 10 A G T 3 S+ 0 0 12 18,-2.3 35,-0.9 -2,-0.4 -1,-0.2 0.122 81.0 127.4 114.1 -19.4 2.1 -5.0 3.7 11 11 A Q < - 0 0 23 -3,-0.5 17,-1.2 33,-0.2 -1,-0.2 0.184 36.4-170.9 -54.2-171.3 -1.3 -3.2 3.4 12 12 A N + 0 0 10 33,-0.2 2,-1.8 15,-0.1 10,-0.4 0.303 63.5 58.9-149.1 -69.7 -2.9 -3.1 -0.0 13 13 A L S S+ 0 0 33 10,-0.2 -9,-0.4 8,-0.1 34,-0.3 -0.528 93.1 76.7 -76.9 87.5 -6.0 -0.9 -0.6 14 14 A a S S- 0 0 0 -2,-1.8 8,-0.7 8,-0.2 2,-0.5 -0.732 90.4 -70.3-160.3-150.9 -4.5 2.4 0.4 15 15 A L B +A 21 0A 22 -2,-0.2 -9,-0.8 6,-0.2 6,-0.2 -0.880 52.1 149.2-128.6 100.7 -2.2 5.2 -0.9 16 16 A b + 0 0 5 4,-0.8 2,-1.2 -2,-0.5 21,-0.4 0.900 66.7 51.9 -95.4 -57.7 1.5 4.3 -1.1 17 17 A E S > S- 0 0 117 3,-0.5 3,-3.0 19,-0.1 2,-0.7 -0.671 127.0 -71.4 -84.5 97.3 2.8 6.3 -4.0 18 18 A G T 3 S- 0 0 78 -2,-1.2 -3,-0.0 1,-0.3 -1,-0.0 -0.366 111.4 -23.5 57.8-101.8 1.7 9.9 -3.2 19 19 A S T 3 S+ 0 0 93 -2,-0.7 -1,-0.3 2,-0.1 2,-0.2 0.212 108.2 115.6-124.7 11.5 -2.0 9.6 -3.8 20 20 A N < - 0 0 113 -3,-3.0 -4,-0.8 1,-0.1 2,-0.5 -0.584 67.3-119.0 -83.7 146.7 -2.1 6.7 -6.2 21 21 A V B +A 15 0A 69 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.2 -0.727 33.5 174.4 -89.5 128.2 -3.8 3.5 -5.1 22 22 A c + 0 0 21 -8,-0.7 -8,-0.2 -2,-0.5 3,-0.1 -0.903 35.9 89.0-133.5 105.2 -1.6 0.4 -4.9 23 23 A G > + 0 0 4 1,-0.4 3,-2.8 -2,-0.4 -10,-0.2 -0.136 52.5 63.6-153.9-108.4 -3.2 -2.8 -3.5 24 24 A Q T 3 S+ 0 0 167 1,-0.3 -1,-0.4 -2,-0.1 3,-0.1 0.012 112.6 24.2 -37.6 132.4 -5.2 -5.8 -5.0 25 25 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.3 19,-0.1 2,-0.2 0.256 128.1 42.9 91.2 -13.5 -3.0 -7.7 -7.4 26 26 A N S < S- 0 0 57 -3,-2.8 18,-0.6 15,-0.2 2,-0.4 -0.840 77.4-113.3-148.2-174.8 0.2 -6.4 -5.7 27 27 A K E -B 40 0B 56 13,-2.1 13,-1.7 -2,-0.2 2,-0.4 -0.976 21.4-147.9-129.9 143.8 1.9 -5.7 -2.4 28 28 A b E -B 39 0B 4 -17,-1.2 -18,-2.3 -2,-0.4 2,-0.4 -0.904 6.9-165.9-116.7 141.5 2.9 -2.4 -0.8 29 29 A I E -B 38 0B 49 9,-2.6 9,-2.6 -2,-0.4 3,-0.2 -0.979 14.8-139.3-123.7 134.6 5.8 -1.6 1.5 30 30 A L - 0 0 36 -2,-0.4 5,-0.1 7,-0.2 6,-0.1 0.006 66.1 -17.5 -79.0-168.9 6.2 1.6 3.4 31 31 A G - 0 0 39 1,-0.1 3,-0.3 3,-0.1 -1,-0.2 0.019 65.7-168.2 -32.7 108.3 9.4 3.7 4.0 32 32 A S S S- 0 0 74 4,-1.3 2,-0.9 1,-0.2 -1,-0.1 0.934 74.2 -4.5 -67.8 -91.1 12.1 1.2 3.1 33 33 A D S S- 0 0 144 1,-0.1 -1,-0.2 3,-0.1 3,-0.1 -0.723 130.5 -53.8-106.0 81.6 15.4 2.7 4.2 34 34 A G S S+ 0 0 89 -2,-0.9 -1,-0.1 -3,-0.3 -3,-0.1 0.647 119.8 115.2 61.4 8.6 14.3 6.1 5.5 35 35 A E S S- 0 0 129 1,-0.2 -1,-0.2 -5,-0.1 -4,-0.1 -0.130 71.4 -88.4 -94.7-165.8 12.8 6.3 2.0 36 36 A K - 0 0 169 -5,-0.2 -4,-1.3 1,-0.2 -1,-0.2 -0.141 54.2 -70.4 -92.9-166.4 9.2 6.5 0.8 37 37 A N - 0 0 50 -21,-0.4 2,-0.3 -6,-0.2 -7,-0.2 -0.369 43.9-159.9 -84.1 166.3 6.7 3.7 0.1 38 38 A Q E -B 29 0B 123 -9,-2.6 -9,-2.6 -2,-0.1 2,-1.0 -0.999 19.0-129.7-148.4 144.3 6.9 1.4 -2.9 39 39 A c E +B 28 0B 36 -2,-0.3 2,-0.4 -11,-0.2 -11,-0.2 -0.781 34.5 174.2 -97.9 97.9 4.4 -0.9 -4.8 40 40 A V E -B 27 0B 59 -13,-1.7 -13,-2.1 -2,-1.0 -2,-0.1 -0.865 36.0-109.9-105.7 135.3 6.0 -4.4 -5.1 41 41 A T S S+ 0 0 113 -2,-0.4 2,-0.3 -15,-0.3 -15,-0.2 -0.310 72.7 88.1 -60.3 140.1 4.1 -7.3 -6.6 42 42 A G S S- 0 0 40 -17,-0.2 2,-0.5 2,-0.1 -17,-0.1 -0.954 81.5 -46.8 167.7-147.5 3.2 -9.9 -3.9 43 43 A E + 0 0 187 -2,-0.3 2,-0.3 -19,-0.1 -16,-0.2 -0.936 57.3 160.2-124.6 110.8 0.5 -10.8 -1.4 44 44 A G - 0 0 25 -18,-0.6 -33,-0.2 -2,-0.5 -19,-0.1 -0.893 35.4-119.4-127.4 158.0 -0.8 -8.0 0.9 45 45 A T - 0 0 89 -35,-0.9 -33,-0.2 -2,-0.3 -32,-0.0 -0.724 35.8-105.9 -95.7 146.9 -4.0 -7.5 3.0 46 46 A P - 0 0 67 0, 0.0 -1,-0.1 0, 0.0 -32,-0.1 0.183 43.3 -90.7 -54.9-174.1 -6.4 -4.6 2.3 47 47 A E - 0 0 41 -34,-0.3 -43,-0.2 -36,-0.1 -36,-0.0 -0.868 44.2-156.0-108.1 101.7 -6.5 -1.6 4.7 48 48 A P 0 0 93 0, 0.0 -1,-0.0 0, 0.0 -37,-0.0 0.214 360.0 360.0 -60.4-168.9 -9.1 -2.2 7.5 49 49 A Q 0 0 238 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.803 360.0 360.0-136.3 360.0 -10.8 0.7 9.4