==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING 14-MAR-07 2JOO . COMPND 2 MOLECULE: HIRUDIN VARIANT-1; . SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; . AUTHOR X.SONG,W.MO,X.LIU,X.YAN,H.SONG,L.DAI . 51 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3803.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 29 56.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 21.6 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 3.9 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 . 9 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 7.8 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 . 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 . 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 150.0 -5.4 15.7 6.1 2 2 A V - 0 0 113 2,-0.0 2,-0.3 0, 0.0 47,-0.0 -0.925 360.0-176.4-122.6 106.6 -7.2 14.2 3.2 3 3 A Y - 0 0 121 -2,-0.6 2,-0.2 11,-0.0 11,-0.1 -0.679 10.1-169.9 -93.2 157.9 -7.1 10.4 2.6 4 4 A T - 0 0 36 9,-0.3 11,-3.2 -2,-0.3 2,-0.2 -0.724 27.8 -80.1-136.4-178.1 -8.8 8.9 -0.4 5 5 A D B -a 15 0A 101 9,-0.3 11,-0.2 -2,-0.2 2,-0.1 -0.541 56.6 -88.7 -88.4 155.6 -9.8 5.5 -1.8 6 6 A a + 0 0 8 9,-1.0 -1,-0.1 -2,-0.2 3,-0.1 -0.425 40.0 179.8 -65.1 133.7 -7.3 3.3 -3.6 7 7 A T + 0 0 99 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.707 65.2 37.5-106.0 -28.7 -7.2 4.1 -7.3 8 8 A E S > S- 0 0 118 20,-0.0 3,-1.1 21,-0.0 2,-0.5 -0.861 86.5-105.4-125.3 158.2 -4.6 1.6 -8.5 9 9 A S T 3 S+ 0 0 50 -2,-0.3 20,-0.3 1,-0.2 3,-0.1 -0.709 104.1 40.4 -87.8 126.0 -3.7 -2.0 -7.5 10 10 A G T 3 S+ 0 0 16 18,-3.8 35,-0.3 -2,-0.5 -1,-0.2 0.292 87.5 116.6 116.4 -5.7 -0.6 -2.2 -5.3 11 11 A Q B < +C 28 0B 28 -3,-1.1 17,-3.4 17,-0.7 -1,-0.5 -0.583 32.0 171.4 -91.2 157.9 -1.4 0.9 -3.2 12 12 A N + 0 0 10 33,-2.1 2,-3.8 15,-0.2 10,-0.5 0.657 55.7 80.9-127.6 -59.3 -1.9 0.8 0.5 13 13 A L S S+ 0 0 55 32,-0.3 -9,-0.3 8,-0.1 2,-0.3 -0.183 86.2 76.7 -60.6 59.5 -2.1 4.3 2.2 14 14 A a S S- 0 0 0 -2,-3.8 8,-1.9 8,-0.5 2,-1.1 -0.942 98.2 -79.3-155.2 169.3 -5.7 4.8 1.2 15 15 A L B +aB 5 21A 44 -11,-3.2 -9,-1.0 -2,-0.3 6,-0.3 -0.710 57.4 158.7 -80.5 103.1 -9.2 3.6 2.2 16 16 A b + 0 0 10 4,-2.4 2,-0.9 -2,-1.1 -1,-0.2 0.926 59.9 38.5 -86.6 -72.9 -9.4 0.2 0.6 17 17 A E S > S- 0 0 75 3,-0.5 3,-3.6 1,-0.1 2,-1.8 -0.742 126.0 -64.6 -91.4 107.5 -12.0 -1.8 2.3 18 18 A G T 3 S- 0 0 78 -2,-0.9 -3,-0.1 1,-0.3 -1,-0.1 -0.354 122.9 -15.7 54.8 -82.4 -15.0 0.3 3.2 19 19 A S T 3 S+ 0 0 95 -2,-1.8 2,-0.4 -5,-0.0 -1,-0.3 0.344 100.3 128.5-127.2 -3.2 -13.2 2.6 5.6 20 20 A N < - 0 0 99 -3,-3.6 -4,-2.4 -5,-0.1 2,-1.2 -0.442 49.2-149.6 -66.8 116.2 -10.1 0.6 6.2 21 21 A V B -B 15 0A 78 -2,-0.4 -6,-0.3 -6,-0.3 -8,-0.1 -0.734 16.6-149.5 -88.7 93.8 -7.0 2.7 5.7 22 22 A c + 0 0 6 -8,-1.9 -8,-0.5 -2,-1.2 2,-0.1 -0.323 26.1 164.3 -63.4 145.8 -4.4 0.3 4.5 23 23 A G > - 0 0 20 1,-0.2 3,-0.9 -10,-0.2 21,-0.3 -0.209 41.7 -13.5-133.9-132.2 -0.9 1.1 5.5 24 24 A Q T 3 S+ 0 0 182 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 -0.572 121.8 26.8 -88.4 140.0 2.5 -0.6 5.6 25 25 A G T 3 S+ 0 0 45 1,-0.4 17,-1.9 -2,-0.3 2,-0.3 0.248 112.2 81.2 93.3 -11.7 2.7 -4.3 5.4 26 26 A N E < - D 0 41B 57 -3,-0.9 18,-1.1 15,-0.3 -1,-0.4 -0.815 58.4-163.2-121.5 164.6 -0.5 -4.4 3.4 27 27 A K E - D 0 40B 54 13,-3.1 13,-2.5 -2,-0.3 2,-0.4 -0.948 13.2-139.9-150.7 124.9 -1.3 -3.8 -0.2 28 28 A b E -CD 11 39B 0 -17,-3.4 -18,-3.8 -2,-0.3 -17,-0.7 -0.704 15.3-166.2 -89.6 135.8 -4.7 -3.1 -1.8 29 29 A I E - D 0 38B 67 9,-2.4 2,-0.9 -2,-0.4 9,-0.9 -0.982 9.4-156.4-125.1 120.9 -5.6 -4.7 -5.1 30 30 A L + 0 0 47 -2,-0.5 7,-0.2 7,-0.2 6,-0.2 -0.830 31.2 157.0 -95.3 101.2 -8.5 -3.5 -7.2 31 31 A G - 0 0 43 -2,-0.9 2,-0.3 4,-0.8 5,-0.3 0.559 38.2 -81.9 -93.9-118.3 -9.5 -6.4 -9.4 32 32 A R B > S+E 35 0C 222 3,-0.7 3,-1.6 5,-0.0 2,-0.3 -0.948 80.9 11.9-152.9 164.2 -12.8 -7.2 -11.0 33 33 A G T 3 S- 0 0 71 -2,-0.3 3,-0.3 1,-0.3 -2,-0.0 -0.477 130.7 -20.9 67.2-126.3 -16.2 -8.6 -10.3 34 34 A D T 3 S+ 0 0 153 -2,-0.3 2,-0.7 1,-0.2 3,-0.4 0.609 135.9 68.9 -89.6 -13.8 -16.7 -9.1 -6.5 35 35 A S B < +E 32 0C 72 -3,-1.6 -4,-0.8 1,-0.2 -3,-0.7 -0.386 63.1 120.7 -99.6 53.6 -12.9 -9.1 -6.0 36 36 A K S S+ 0 0 124 -2,-0.7 2,-0.3 -3,-0.3 -1,-0.2 0.591 75.2 26.0 -95.9 -13.6 -12.6 -5.4 -6.9 37 37 A N + 0 0 39 -3,-0.4 2,-0.3 -7,-0.2 -1,-0.3 -0.899 69.2 152.5-153.9 118.7 -11.1 -4.2 -3.6 38 38 A Q E -D 29 0B 87 -9,-0.9 -9,-2.4 -2,-0.3 2,-1.1 -0.986 39.5-135.3-151.3 140.1 -9.0 -6.2 -1.1 39 39 A c E -D 28 0B 27 -2,-0.3 -11,-0.3 -11,-0.2 2,-0.2 -0.796 35.7-178.4 -91.7 92.8 -6.3 -5.5 1.4 40 40 A V E -D 27 0B 51 -13,-2.5 -13,-3.1 -2,-1.1 2,-0.4 -0.598 30.2-105.2 -89.6 155.7 -3.8 -8.3 0.7 41 41 A T E S+D 26 0B 116 -15,-0.2 2,-0.3 -2,-0.2 -15,-0.3 -0.668 78.0 68.0 -88.2 132.3 -0.7 -8.7 2.8 42 42 A G S S- 0 0 40 -17,-1.9 2,-0.4 -2,-0.4 -17,-0.1 -0.879 92.3 -41.7 168.2-128.1 2.6 -7.7 1.3 43 43 A E + 0 0 167 -2,-0.3 -16,-0.2 -19,-0.1 -19,-0.1 -0.956 54.4 176.6-137.1 117.6 4.1 -4.4 0.4 44 44 A G - 0 0 18 -18,-1.1 -33,-0.3 -2,-0.4 -17,-0.1 0.124 24.9-107.6 -93.8-146.6 2.1 -1.7 -1.3 45 45 A T - 0 0 70 -35,-0.3 -33,-2.1 -22,-0.1 2,-0.4 -0.993 31.7 -93.2-150.4 145.7 2.9 1.8 -2.3 46 46 A P - 0 0 85 0, 0.0 -32,-0.1 0, 0.0 -23,-0.0 -0.497 41.8-138.0 -60.9 118.8 1.9 5.4 -1.2 47 47 A K - 0 0 21 -2,-0.4 -43,-0.1 -34,-0.1 2,-0.1 -0.741 15.6-127.4 -84.6 116.6 -1.1 6.4 -3.2 48 48 A P + 0 0 107 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.411 50.7 141.4 -63.2 136.5 -0.8 10.1 -4.4 49 49 A Q + 0 0 62 1,-0.4 2,-0.4 -2,-0.1 -46,-0.0 0.393 59.8 54.6-151.5 -28.2 -3.8 12.1 -3.5 50 50 A S 0 0 98 0, 0.0 -1,-0.4 0, 0.0 -47,-0.0 -0.969 360.0 360.0-119.5 134.3 -2.5 15.4 -2.4 51 51 A H 0 0 244 -2,-0.4 0, 0.0 -3,-0.1 0, 0.0 -0.492 360.0 360.0 -70.6 360.0 -0.2 17.5 -4.7