==== 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 19-DEC-88 4HIR . 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) . 3668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 53.1 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 . 9 18.4 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 . 1 2.0 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 . 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 . 0 0 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 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 V 0 0 172 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 53.9 -13.6 4.2 -6.0 2 2 A V - 0 0 124 1,-0.0 2,-0.2 19,-0.0 11,-0.0 -0.676 360.0-156.2-106.5 164.8 -10.9 5.8 -3.8 3 3 A Y - 0 0 91 -2,-0.2 2,-0.2 1,-0.1 11,-0.2 -0.539 19.7 -95.6-126.0-166.9 -9.5 4.4 -0.5 4 4 A T - 0 0 70 9,-0.6 11,-0.3 -2,-0.2 2,-0.1 -0.463 47.6 -82.4-105.7 179.9 -7.7 5.7 2.6 5 5 A D - 0 0 110 9,-0.3 -1,-0.1 -2,-0.2 11,-0.1 -0.489 44.0-114.9 -83.5 156.8 -4.0 5.9 3.5 6 6 A a - 0 0 23 9,-1.0 -1,-0.1 -2,-0.1 3,-0.1 -0.102 8.0-148.0 -75.6-178.6 -2.1 3.0 4.8 7 7 A T S S+ 0 0 94 1,-0.5 2,-0.3 23,-0.0 -1,-0.1 0.514 75.4 1.4-123.7 -20.8 -0.5 2.8 8.2 8 8 A E S > S- 0 0 133 0, 0.0 3,-1.2 0, 0.0 -1,-0.5 -0.988 88.5 -72.6-162.5 162.4 2.5 0.6 7.4 9 9 A S T 3 S+ 0 0 50 21,-0.5 20,-0.2 -2,-0.3 3,-0.1 -0.345 107.8 43.7 -62.9 143.1 4.3 -1.1 4.6 10 10 A G T 3 S+ 0 0 16 18,-1.7 35,-0.5 1,-0.3 -1,-0.2 0.099 78.5 110.2 108.2 -26.8 2.4 -4.2 3.4 11 11 A Q B < -a 45 0A 42 -3,-1.2 17,-1.1 33,-0.2 -1,-0.3 0.029 47.9-156.2 -71.3-171.4 -1.2 -3.3 3.2 12 12 A N S S+ 0 0 16 33,-0.8 2,-2.7 15,-0.2 10,-0.6 0.580 72.0 52.8-135.5 -70.0 -3.0 -2.9 -0.2 13 13 A L B S+b 22 0B 29 10,-0.3 -9,-0.6 8,-0.1 2,-0.2 -0.176 96.7 87.4 -77.4 50.3 -6.1 -0.8 -0.8 14 14 A a E S-C 22 0B 1 -2,-2.7 8,-1.9 8,-0.6 2,-0.5 -0.502 88.0 -82.8-123.8-161.0 -4.4 2.2 0.7 15 15 A L E +C 21 0B 31 -11,-0.3 -9,-1.0 6,-0.2 6,-0.2 -0.950 55.8 140.4-113.3 121.7 -2.2 5.0 -0.6 16 16 A b E + 0 0 5 4,-1.5 2,-1.6 -2,-0.5 5,-0.1 0.586 57.8 73.5-128.6 -31.4 1.5 4.3 -0.9 17 17 A E E > S-C 20 0B 111 3,-1.3 3,-2.9 1,-0.1 2,-2.5 -0.620 126.3 -73.9 -87.2 82.1 2.6 6.0 -4.1 18 18 A G T 3 S- 0 0 77 -2,-1.6 -1,-0.1 1,-0.3 -3,-0.1 -0.387 111.5 -25.8 64.9 -81.4 2.4 9.6 -2.8 19 19 A S T 3 S+ 0 0 83 -2,-2.5 -1,-0.3 2,-0.1 2,-0.2 0.304 114.2 108.0-141.3 0.2 -1.4 9.6 -2.9 20 20 A N E < S- C 0 17B 112 -3,-2.9 -4,-1.5 1,-0.1 -3,-1.3 -0.530 77.2 -99.2 -83.6 149.1 -2.1 7.1 -5.5 21 21 A V E - C 0 15B 61 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.348 38.4-176.1 -68.6 148.2 -3.6 3.7 -4.5 22 22 A c E +bC 13 14B 10 -8,-1.9 -8,-0.6 -10,-0.6 6,-0.5 -0.834 47.5 45.0-149.6 107.9 -1.2 0.8 -4.3 23 23 A G > + 0 0 1 -2,-0.3 3,-1.7 1,-0.3 -10,-0.3 0.237 42.9 126.7 159.5 -45.0 -2.4 -2.7 -3.6 24 24 A Q T 3 S- 0 0 145 -12,-0.3 -1,-0.3 1,-0.3 3,-0.1 -0.303 107.1 -5.6 -53.9 118.8 -5.3 -4.7 -5.0 25 25 A G T 3 S+ 0 0 65 1,-0.3 17,-0.4 -2,-0.1 -1,-0.3 0.206 139.4 62.8 79.7 -19.6 -3.7 -7.9 -6.3 26 26 A N S < S- 0 0 59 -3,-1.7 2,-0.3 15,-0.2 -1,-0.3 -0.503 76.0-132.2-121.2-169.7 -0.4 -6.4 -5.4 27 27 A K E -D 40 0C 49 13,-3.0 13,-1.3 -2,-0.2 -4,-0.2 -0.874 13.1-148.9-152.5 120.0 1.3 -5.2 -2.2 28 28 A b E -D 39 0C 3 -17,-1.1 -18,-1.7 -6,-0.5 2,-0.4 -0.384 4.9-148.8 -83.8 165.6 3.1 -1.9 -1.5 29 29 A I E -D 38 0C 45 9,-2.9 9,-1.2 -20,-0.2 2,-0.5 -0.798 14.7-162.4-131.5 90.3 5.9 -1.4 0.8 30 30 A L S S- 0 0 41 -2,-0.4 -21,-0.5 7,-0.3 7,-0.3 -0.600 70.6 -7.2 -79.9 123.3 5.8 2.1 2.2 31 31 A G S S- 0 0 19 -2,-0.5 3,-0.4 -15,-0.1 6,-0.2 0.943 79.2-156.5 59.4 90.5 9.1 3.2 3.7 32 32 A S S S- 0 0 56 4,-2.0 2,-3.9 1,-0.2 -23,-0.1 0.553 70.2 -5.5 -68.4-124.2 11.3 0.2 3.7 33 33 A D S S- 0 0 150 1,-0.3 -1,-0.2 3,-0.0 -2,-0.1 -0.257 134.1 -52.1 -73.9 68.0 14.1 -0.0 6.1 34 34 A G S S+ 0 0 82 -2,-3.9 -1,-0.3 -3,-0.4 -2,-0.1 0.785 127.2 99.4 67.5 27.3 13.5 3.5 7.3 35 35 A E S S- 0 0 134 1,-0.3 -1,-0.1 -5,-0.1 2,-0.1 0.103 73.9 -38.2-116.5-134.5 13.6 4.4 3.6 36 36 A K - 0 0 157 -5,-0.2 -4,-2.0 -6,-0.1 -1,-0.3 -0.276 50.4-107.6 -93.6 176.2 11.3 5.1 0.8 37 37 A N + 0 0 76 -7,-0.3 2,-0.3 -6,-0.2 -7,-0.3 -0.753 37.5 165.5-103.4 152.7 8.0 3.7 -0.5 38 38 A Q E -D 29 0C 138 -9,-1.2 -9,-2.9 -2,-0.3 2,-0.6 -0.982 32.4-116.3-161.8 156.0 7.4 1.5 -3.5 39 39 A c E +D 28 0C 54 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.858 37.2 160.9-103.5 120.9 4.8 -0.7 -5.1 40 40 A V E -D 27 0C 69 -13,-1.3 -13,-3.0 -2,-0.6 2,-0.2 -0.940 38.8-106.8-131.4 158.7 5.5 -4.4 -5.6 41 41 A T + 0 0 105 -2,-0.3 2,-0.2 -15,-0.3 -15,-0.2 -0.579 64.3 80.0 -83.0 144.0 3.3 -7.4 -6.2 42 42 A G - 0 0 49 -17,-0.4 2,-0.5 -2,-0.2 -1,-0.1 -0.657 69.4 -13.8 177.9-125.0 2.7 -9.9 -3.5 43 43 A E S S+ 0 0 180 -2,-0.2 2,-0.2 -16,-0.1 -16,-0.1 -0.925 70.8 104.8-131.0 109.0 1.0 -11.2 -0.3 44 44 A G - 0 0 44 -2,-0.5 -33,-0.2 -18,-0.1 -19,-0.1 -0.818 51.9-108.9-158.1-162.6 -1.0 -8.8 1.9 45 45 A T B -a 11 0A 92 -35,-0.5 -33,-0.8 -2,-0.2 -32,-0.1 -0.980 37.0 -86.6-144.0 155.3 -4.4 -7.6 2.9 46 46 A P - 0 0 67 0, 0.0 -32,-0.0 0, 0.0 -23,-0.0 -0.211 30.7-139.6 -54.5 148.8 -6.8 -4.6 2.4 47 47 A E S S+ 0 0 43 -43,-0.1 -33,-0.1 2,-0.0 -42,-0.1 0.868 74.5 91.3 -82.7 -37.3 -6.3 -1.8 4.9 48 48 A P 0 0 60 0, 0.0 -35,-0.1 0, 0.0 -34,-0.0 -0.286 360.0 360.0 -61.4 141.0 -10.1 -0.9 5.5 49 49 A Q 0 0 224 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.529 360.0 360.0 -82.0 360.0 -11.6 -2.8 8.4