==== 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 5HIR . 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) . 3520.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 25 51.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 8.2 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 . 1 2.0 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-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 . 7 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 8.2 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 . 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 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 0 174 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.5 -13.8 4.8 -4.7 2 2 A V - 0 0 131 1,-0.1 11,-0.0 11,-0.0 12,-0.0 -0.943 360.0-178.4-142.8 119.0 -11.4 6.2 -2.1 3 3 A Y - 0 0 104 -2,-0.4 2,-0.3 1,-0.2 11,-0.2 0.573 34.4 -93.0 -84.6-122.6 -9.6 4.2 0.7 4 4 A T B -a 14 0A 51 9,-0.6 11,-1.9 43,-0.0 2,-0.4 -0.904 42.3 -68.5-150.3 178.5 -7.3 5.9 3.2 5 5 A D - 0 0 114 -2,-0.3 11,-0.1 9,-0.2 14,-0.0 -0.610 57.8-112.9 -78.4 126.0 -3.7 6.7 3.9 6 6 A a + 0 0 21 -2,-0.4 3,-0.1 9,-0.3 -1,-0.1 0.068 33.6 178.0 -48.5 167.4 -1.6 3.6 4.6 7 7 A T + 0 0 100 1,-0.4 2,-0.3 23,-0.0 -1,-0.1 0.267 62.5 43.5-156.1 2.8 -0.2 3.1 8.1 8 8 A E S > S- 0 0 133 0, 0.0 3,-1.0 0, 0.0 -1,-0.4 -0.963 83.8-106.2-156.9 137.0 1.6 -0.3 7.9 9 9 A S T 3 S+ 0 0 63 -2,-0.3 20,-0.2 1,-0.2 3,-0.1 -0.410 101.4 45.9 -65.1 134.1 3.9 -2.0 5.4 10 10 A G T 3 S+ 0 0 13 18,-1.9 35,-1.2 1,-0.3 -1,-0.2 0.395 81.5 123.8 113.8 1.0 2.1 -4.8 3.4 11 11 A Q B < +b 45 0B 8 -3,-1.0 17,-2.1 33,-0.3 -1,-0.3 -0.166 32.7 179.5 -82.7-176.8 -1.1 -2.9 2.6 12 12 A N + 0 0 3 33,-0.9 2,-2.5 15,-0.2 10,-1.3 0.383 66.8 60.9-149.0 -60.1 -2.5 -2.4 -1.0 13 13 A L S S+ 0 0 26 32,-0.3 -9,-0.6 8,-0.1 2,-0.3 -0.263 92.5 89.6 -78.7 56.5 -5.8 -0.5 -1.3 14 14 A a B S-a 4 0A 0 -2,-2.5 2,-2.2 -11,-0.2 8,-1.0 -0.884 98.5 -76.2-140.7 173.0 -4.3 2.6 0.3 15 15 A L B +C 21 0C 43 -11,-1.9 -9,-0.3 -2,-0.3 6,-0.2 -0.478 68.8 149.5 -75.3 83.1 -2.5 5.8 -0.9 16 16 A b + 0 0 1 -2,-2.2 2,-1.1 4,-0.6 -1,-0.2 0.957 59.0 39.4 -79.7 -80.2 0.9 4.0 -1.4 17 17 A E S > S- 0 0 108 3,-0.3 3,-2.0 -3,-0.2 -1,-0.2 -0.585 131.6 -57.4 -76.0 103.2 2.7 5.8 -4.3 18 18 A G T 3 S- 0 0 65 -2,-1.1 0, 0.0 1,-0.3 0, 0.0 -0.429 112.6 -29.2 63.0-128.5 2.0 9.5 -3.6 19 19 A S T 3 S+ 0 0 96 -2,-0.2 -1,-0.3 2,-0.1 2,-0.3 0.355 117.2 102.5-101.5 4.5 -1.8 10.0 -3.6 20 20 A N S < S- 0 0 123 -3,-2.0 -4,-0.6 -5,-0.1 -3,-0.3 -0.624 70.0-126.0 -88.8 147.4 -2.3 7.1 -6.0 21 21 A V B -C 15 0C 58 -2,-0.3 -6,-0.2 -6,-0.2 -8,-0.1 -0.605 14.4-132.4 -92.7 153.3 -3.6 3.7 -4.8 22 22 A c - 0 0 22 -10,-1.3 2,-0.3 -8,-1.0 -1,-0.1 0.272 30.0-104.3 -77.9-149.4 -1.9 0.3 -5.4 23 23 A G > - 0 0 34 -10,-0.0 3,-1.4 0, 0.0 21,-0.1 -0.940 29.9-102.5-148.9 124.4 -3.9 -2.7 -6.5 24 24 A Q T 3 S+ 0 0 143 -2,-0.3 3,-0.1 1,-0.2 19,-0.0 -0.089 108.9 47.1 -42.5 138.1 -5.0 -5.8 -4.5 25 25 A G T 3 S+ 0 0 44 1,-0.4 17,-0.9 16,-0.0 -1,-0.2 0.241 100.0 85.1 107.2 -10.8 -2.7 -8.7 -5.3 26 26 A N E < S-D 41 0D 51 -3,-1.4 18,-1.2 15,-0.2 -1,-0.4 -0.144 73.1-126.8-103.2-158.7 0.4 -6.6 -4.9 27 27 A K E -D 40 0D 69 13,-3.1 13,-1.1 16,-0.2 2,-0.2 -0.727 13.7-156.3-159.9 105.0 2.4 -5.7 -1.8 28 28 A b E -D 39 0D 0 -17,-2.1 -18,-1.9 -2,-0.2 2,-0.5 -0.548 5.4-153.6 -83.3 148.8 3.3 -2.2 -0.6 29 29 A I - 0 0 46 9,-0.8 -20,-0.1 -20,-0.2 3,-0.1 -0.891 15.1-170.6-125.7 101.7 6.3 -1.6 1.6 30 30 A L + 0 0 21 -2,-0.5 7,-0.2 7,-0.1 5,-0.1 0.055 55.2 13.7 -76.3-168.4 6.1 1.5 3.8 31 31 A G + 0 0 61 5,-0.4 5,-0.2 1,-0.1 -1,-0.1 0.527 64.1 149.0 0.7 117.2 8.9 3.1 6.0 32 32 A S S > S- 0 0 65 -3,-0.1 3,-0.7 3,-0.0 -1,-0.1 -0.187 76.8 -66.0-161.6 54.2 12.2 1.6 5.1 33 33 A D T 3 S- 0 0 169 1,-0.2 3,-0.1 2,-0.1 -2,-0.0 0.993 122.4 -15.1 56.6 72.2 15.0 4.2 5.6 34 34 A G T 3 S+ 0 0 53 1,-0.1 2,-1.4 2,-0.0 -1,-0.2 -0.012 114.4 106.3 94.7 -31.6 14.0 6.7 2.9 35 35 A E < + 0 0 83 -3,-0.7 -1,-0.1 1,-0.2 3,-0.1 -0.642 35.6 162.2 -84.5 91.7 11.7 4.2 1.2 36 36 A K + 0 0 147 -2,-1.4 -5,-0.4 1,-0.2 2,-0.3 0.790 66.4 7.4 -80.9 -27.8 8.3 5.6 2.2 37 37 A N + 0 0 36 -3,-0.2 -1,-0.2 -7,-0.2 2,-0.2 -0.988 53.8 165.3-157.2 145.0 6.4 3.7 -0.6 38 38 A Q - 0 0 89 -2,-0.3 2,-2.0 -3,-0.1 -9,-0.8 -0.734 26.1-146.7-161.6 106.5 6.9 1.1 -3.3 39 39 A c E +D 28 0D 47 -2,-0.2 -11,-0.2 -11,-0.2 2,-0.2 -0.514 39.0 164.1 -78.0 82.4 4.0 -0.7 -5.0 40 40 A V E -D 27 0D 63 -2,-2.0 -13,-3.1 -13,-1.1 -2,-0.1 -0.588 39.3 -99.0 -97.0 162.4 5.8 -4.1 -5.5 41 41 A T E S+D 26 0D 103 -15,-0.3 2,-0.4 -2,-0.2 -15,-0.2 -0.167 74.3 80.1 -72.9 172.7 4.1 -7.4 -6.4 42 42 A G S S- 0 0 39 -17,-0.9 2,-0.5 2,-0.0 -15,-0.1 -0.982 88.7 -41.4 132.7-144.0 3.3 -10.1 -3.8 43 43 A E + 0 0 167 -2,-0.4 -16,-0.2 -19,-0.0 -17,-0.1 -0.908 57.5 173.3-130.3 106.3 0.3 -10.4 -1.4 44 44 A G - 0 0 16 -18,-1.2 -33,-0.3 -2,-0.5 -32,-0.1 -0.146 27.2-114.4 -95.3-165.2 -0.8 -7.3 0.5 45 45 A T B -b 11 0B 77 -35,-1.2 2,-0.9 -2,-0.1 -33,-0.9 -0.999 27.5-105.0-137.0 138.8 -3.8 -6.8 2.8 46 46 A P - 0 0 72 0, 0.0 -35,-0.1 0, 0.0 -32,-0.0 -0.447 44.4-119.4 -62.3 101.5 -7.0 -4.6 2.3 47 47 A K - 0 0 40 -2,-0.9 -43,-0.0 -43,-0.1 -36,-0.0 -0.196 35.3-132.5 -44.2 107.6 -6.2 -1.7 4.8 48 48 A P 0 0 92 0, 0.0 -1,-0.0 0, 0.0 -3,-0.0 -0.013 360.0 360.0 -59.5 171.5 -9.2 -2.1 7.2 49 49 A Q 0 0 236 -45,-0.0 -46,-0.0 -46,-0.0 -45,-0.0 -0.645 360.0 360.0 -76.5 360.0 -11.2 0.9 8.2