==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-OCT-12 4BDX . COMPND 2 MOLECULE: COAGULATION FACTOR XIIA HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.X.BERINGER,L.M.J.KROON-BATENBURG . 83 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5828.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 45 54.2 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 . 29 34.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), 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 . 3 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 1.2 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 . 8 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 7.2 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 . 1 1.2 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 . 0 2 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 2 A S 0 0 151 0, 0.0 14,-0.2 0, 0.0 33,-0.1 0.000 360.0 360.0 360.0 17.8 4.7 -3.2 -38.3 2 3 A E - 0 0 123 32,-0.4 2,-0.2 1,-0.1 13,-0.1 -0.273 360.0-127.5 -59.4 150.2 4.0 -4.2 -34.7 3 4 A K - 0 0 104 31,-0.1 2,-0.4 11,-0.1 11,-0.2 -0.511 13.0-120.3 -97.5 169.1 5.5 -2.0 -32.1 4 5 A a E -A 13 0A 2 9,-2.4 9,-2.8 -2,-0.2 2,-0.5 -0.938 17.8-143.5-110.3 133.9 7.7 -2.9 -29.2 5 6 A F E -A 12 0A 90 30,-0.5 7,-0.2 -2,-0.4 32,-0.1 -0.815 7.7-163.1 -97.4 130.8 6.7 -2.2 -25.6 6 7 A E E >>> -A 11 0A 4 5,-2.8 5,-1.5 -2,-0.5 3,-1.3 -0.907 1.8-165.2-108.7 106.4 9.5 -1.1 -23.1 7 8 A P T 345S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.768 85.3 62.1 -62.3 -27.8 8.1 -1.5 -19.6 8 9 A Q T 345S+ 0 0 68 1,-0.2 67,-0.3 3,-0.1 13,-0.0 0.768 117.4 29.2 -68.1 -25.5 11.0 0.5 -18.1 9 10 A L T <45S- 0 0 85 -3,-1.3 -1,-0.2 2,-0.2 3,-0.1 0.423 98.8-131.5-111.3 -1.7 9.9 3.5 -20.0 10 11 A L T <5 + 0 0 137 -4,-1.0 2,-0.4 1,-0.2 -2,-0.1 0.868 69.5 123.9 47.2 43.7 6.1 2.7 -20.2 11 12 A R E < -A 6 0A 120 -5,-1.5 -5,-2.8 -7,-0.0 2,-0.4 -0.977 60.6-135.0-140.1 141.6 6.5 3.5 -23.9 12 13 A F E -A 5 0A 125 -2,-0.4 2,-0.4 -7,-0.2 -7,-0.2 -0.767 22.9-154.5 -92.2 142.0 5.9 1.8 -27.3 13 14 A F E -A 4 0A 3 -9,-2.8 -9,-2.4 -2,-0.4 2,-0.1 -0.890 12.2-124.4-116.4 146.0 8.6 2.0 -29.9 14 15 A H > - 0 0 110 -2,-0.4 3,-2.4 -11,-0.2 18,-0.3 -0.483 49.3 -71.6 -81.7 158.7 8.3 1.8 -33.7 15 16 A K T 3 S+ 0 0 126 1,-0.3 18,-0.2 -14,-0.2 -1,-0.2 -0.248 122.4 16.4 -50.4 133.0 10.2 -0.7 -35.8 16 17 A N T 3 S+ 0 0 99 16,-2.9 -1,-0.3 1,-0.3 17,-0.1 0.195 90.9 133.9 84.2 -10.7 13.9 0.3 -36.0 17 18 A E < - 0 0 62 -3,-2.4 15,-2.6 14,-0.1 2,-0.4 -0.354 43.6-147.6 -67.7 152.2 13.7 2.7 -33.0 18 19 A I E +B 31 0B 83 13,-0.2 2,-0.3 -3,-0.1 13,-0.2 -0.956 23.6 159.2-128.0 140.8 16.5 2.4 -30.5 19 20 A W E -B 30 0B 9 11,-2.4 11,-3.3 -2,-0.4 2,-0.4 -0.937 35.7-105.1-152.2 170.1 16.6 2.9 -26.8 20 21 A Y E -B 29 0B 40 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.826 24.3-170.0-103.0 145.6 18.4 2.0 -23.6 21 22 A R E -B 28 0B 73 7,-2.6 7,-2.6 -2,-0.4 2,-0.3 -0.996 15.6-143.9-132.1 132.4 17.3 -0.4 -21.0 22 23 A T E -B 27 0B 13 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.692 16.2-176.2-100.8 155.9 19.0 -0.7 -17.6 23 24 A E - 0 0 47 3,-3.6 3,-0.4 -2,-0.3 45,-0.0 -0.776 52.0 -94.9-125.3 174.6 19.8 -3.6 -15.3 24 25 A Q S S+ 0 0 135 1,-0.3 2,-0.2 -2,-0.3 44,-0.1 0.897 122.3 34.8 -56.9 -38.8 21.4 -3.3 -11.9 25 26 A A S S- 0 0 84 1,-0.1 -1,-0.3 -3,-0.0 2,-0.1 -0.718 121.7 -15.9-158.9 106.7 24.6 -4.0 -13.9 26 27 A A - 0 0 14 -3,-0.4 -3,-3.6 -2,-0.2 2,-0.3 -0.009 58.9 -93.6-133.2-109.3 24.5 -2.9 -16.5 27 28 A V E -BC 22 42B 0 15,-1.2 15,-3.2 -5,-0.2 2,-0.3 -0.814 22.4-161.1-118.2 151.4 22.9 -1.3 -19.6 28 29 A A E -BC 21 41B 3 -7,-2.6 -7,-2.6 -2,-0.3 2,-0.5 -0.984 13.2-141.2-129.0 148.1 21.5 -2.7 -22.8 29 30 A R E -BC 20 40B 90 11,-2.7 11,-2.3 -2,-0.3 2,-0.4 -0.946 26.7-164.7-106.3 125.2 20.9 -0.9 -26.1 30 31 A b E -BC 19 39B 1 -11,-3.3 -11,-2.4 -2,-0.5 2,-0.4 -0.882 13.6-163.8-117.2 141.4 17.7 -2.2 -27.8 31 32 A Q E -BC 18 38B 70 7,-2.5 7,-2.5 -2,-0.4 2,-0.4 -0.984 27.3-118.8-120.8 135.7 16.3 -1.9 -31.3 32 33 A a E + C 0 37B 0 -15,-2.6 -16,-2.9 -2,-0.4 5,-0.2 -0.558 35.2 166.1 -74.9 122.2 12.7 -2.7 -32.1 33 34 A K - 0 0 90 3,-2.6 4,-0.2 -2,-0.4 -1,-0.2 0.798 66.0 -78.1 -92.2 -47.9 12.0 -5.5 -34.5 34 35 A G S S- 0 0 24 2,-2.0 -32,-0.4 -33,-0.1 -30,-0.2 0.722 104.3 -2.9 104.3 105.1 8.3 -5.6 -33.6 35 36 A P S S+ 0 0 58 0, 0.0 -30,-0.5 0, 0.0 2,-0.2 -0.999 130.5 55.3 -86.5 -3.8 6.9 -6.8 -31.3 36 37 A D S S- 0 0 112 -32,-0.1 -3,-2.6 -4,-0.1 -2,-2.0 -0.590 71.6-140.5 -91.8 149.6 10.2 -8.1 -30.0 37 38 A A E -C 32 0B 30 -5,-0.2 2,-0.6 -2,-0.2 -5,-0.2 -0.816 5.1-143.7-102.3 146.9 13.3 -6.0 -29.3 38 39 A H E -C 31 0B 107 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.3 -0.962 28.1-170.9-106.6 121.2 16.9 -7.2 -30.0 39 40 A b E -C 30 0B 51 -2,-0.6 2,-0.4 -9,-0.2 -9,-0.2 -0.839 18.4-155.0-119.1 150.6 19.2 -5.9 -27.3 40 41 A Q E -C 29 0B 126 -11,-2.3 -11,-2.7 -2,-0.3 2,-0.3 -0.994 21.4-130.4-124.1 126.8 22.9 -5.8 -26.8 41 42 A R E -C 28 0B 165 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.3 -0.601 28.0-160.9 -77.9 129.7 24.4 -5.6 -23.3 42 43 A L E -C 27 0B 55 -15,-3.2 -15,-1.2 -2,-0.3 2,-0.4 -0.902 21.7-115.9-115.9 143.1 27.0 -2.8 -22.9 43 44 A A - 0 0 104 -2,-0.4 2,-0.2 -17,-0.1 -15,-0.0 -0.606 41.6-176.2 -70.1 125.3 29.7 -2.3 -20.4 44 45 A S - 0 0 28 -2,-0.4 2,-0.3 17,-0.1 17,-0.2 -0.726 14.9-136.7-117.2 170.5 28.9 0.9 -18.5 45 46 A Q E -D 60 0C 147 15,-2.0 15,-3.2 -2,-0.2 2,-0.2 -0.881 28.4 -95.1-124.1 161.5 30.8 2.8 -15.9 46 47 A A E -D 59 0C 85 -2,-0.3 2,-0.2 13,-0.2 13,-0.2 -0.496 40.5-116.0 -73.1 142.3 29.7 4.5 -12.6 47 48 A c - 0 0 14 11,-0.8 11,-0.1 -2,-0.2 -1,-0.1 -0.559 14.4-134.6 -70.4 142.7 28.9 8.2 -12.8 48 49 A R S S+ 0 0 230 -2,-0.2 2,-0.4 1,-0.2 -1,-0.1 0.938 97.8 33.2 -64.5 -47.9 31.3 10.3 -10.7 49 50 A T S S- 0 0 72 -3,-0.0 -1,-0.2 2,-0.0 -2,-0.0 -0.928 85.4-139.2-108.3 135.9 28.3 12.2 -9.3 50 51 A N + 0 0 83 -2,-0.4 6,-0.0 1,-0.1 17,-0.0 -0.843 22.8 175.5-101.2 108.4 25.0 10.4 -8.8 51 52 A P + 0 0 39 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.480 48.1 112.5 -83.7 -5.3 21.9 12.4 -9.8 52 53 A d - 0 0 14 4,-0.2 3,-0.3 14,-0.1 26,-0.2 -0.480 59.2-141.3 -77.1 137.6 19.6 9.4 -9.2 53 54 A L > + 0 0 64 24,-2.4 3,-2.0 -2,-0.2 -1,-0.1 -0.492 69.0 17.8 -90.5 162.0 17.2 9.7 -6.3 54 55 A H T 3 S- 0 0 102 1,-0.3 -1,-0.2 -2,-0.2 24,-0.1 0.617 134.3 -43.6 63.8 20.7 16.1 7.2 -3.7 55 56 A G T 3 S+ 0 0 64 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.422 88.5 161.0 102.7 0.4 18.9 4.6 -4.1 56 57 A G < - 0 0 5 -3,-2.0 2,-0.5 21,-0.1 -1,-0.2 -0.199 38.4-127.6 -52.2 142.5 19.0 4.6 -7.9 57 58 A R E - E 0 68C 140 11,-2.4 11,-3.3 -11,-0.0 2,-0.5 -0.849 18.7-141.9 -94.2 131.2 22.2 3.3 -9.4 58 59 A c E - E 0 67C 12 -2,-0.5 -11,-0.8 9,-0.2 2,-0.4 -0.820 19.6-175.2 -97.4 125.7 23.7 5.6 -11.9 59 60 A L E -DE 46 66C 15 7,-2.7 7,-3.3 -2,-0.5 2,-0.5 -0.972 12.2-147.8-123.9 133.9 25.3 4.0 -15.0 60 61 A E E +DE 45 65C 55 -15,-3.2 -15,-2.0 -2,-0.4 2,-0.3 -0.890 23.8 161.4-110.5 123.4 27.2 5.9 -17.7 61 62 A V E > S+ E 0 64C 8 3,-2.7 3,-2.1 -2,-0.5 -17,-0.1 -0.996 75.1 4.7-140.3 137.2 27.2 4.9 -21.4 62 63 A E T 3 S- 0 0 163 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.859 130.6 -66.7 53.7 36.1 28.2 7.0 -24.3 63 64 A G T 3 S+ 0 0 59 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.506 112.8 128.1 65.1 4.7 29.1 9.5 -21.5 64 65 A H E < -E 61 0C 102 -3,-2.1 -3,-2.7 -17,-0.0 2,-0.5 -0.793 57.3-131.8-102.1 132.1 25.3 9.6 -20.9 65 66 A R E -E 60 0C 96 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.727 23.5-176.9 -93.7 120.4 24.0 8.9 -17.4 66 67 A L E -E 59 0C 24 -7,-3.3 -7,-2.7 -2,-0.5 2,-0.5 -0.808 17.4-137.8-110.1 150.8 21.1 6.5 -16.8 67 68 A d E -E 58 0C 19 -2,-0.3 2,-0.9 -9,-0.2 -9,-0.2 -0.944 2.3-156.3-111.5 123.8 19.4 5.7 -13.5 68 69 A H E -E 57 0C 40 -11,-3.3 -11,-2.4 -2,-0.5 6,-0.1 -0.866 31.8-151.9 -92.2 103.9 18.4 2.2 -12.6 69 70 A e - 0 0 31 -2,-0.9 2,-0.1 -13,-0.2 3,-0.1 -0.341 6.5-123.0 -82.6 152.4 15.7 3.0 -10.2 70 71 A P > - 0 0 44 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.406 50.0 -71.3 -80.8 169.3 14.4 1.1 -7.1 71 72 A V T 3 S+ 0 0 150 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.318 120.8 36.6 -58.4 142.8 10.8 -0.0 -6.8 72 73 A G T 3 S+ 0 0 24 1,-0.2 10,-2.2 -3,-0.1 11,-0.5 0.212 110.3 70.7 97.7 -13.5 8.4 2.8 -6.1 73 74 A Y E < +F 81 0D 78 -3,-1.5 2,-0.3 8,-0.2 8,-0.2 -0.951 47.1 155.8-137.5 154.7 10.3 5.3 -8.4 74 75 A T E +F 80 0D 50 6,-1.8 6,-2.5 -2,-0.3 5,-0.3 -0.842 26.8 91.3-156.8-171.1 10.9 5.8 -12.1 75 76 A G S > S- 0 0 24 -67,-0.3 3,-1.3 -2,-0.3 -8,-0.1 -0.251 92.0 -57.2 96.7 170.0 11.8 8.7 -14.4 76 77 A P T 3 S+ 0 0 95 0, 0.0 -9,-0.2 0, 0.0 -1,-0.2 0.799 140.8 23.4 -55.8 -33.4 15.2 9.9 -15.6 77 78 A F T 3 S- 0 0 97 -3,-0.2 -24,-2.4 -25,-0.1 -21,-0.1 0.007 113.7-100.7-125.0 27.8 16.3 10.5 -12.0 78 79 A e S < S+ 0 0 0 -3,-1.3 -3,-0.2 -26,-0.2 -22,-0.1 0.862 91.0 126.8 54.5 34.8 14.1 8.1 -10.0 79 80 A D + 0 0 100 -5,-0.3 2,-0.6 -6,-0.1 -4,-0.2 0.572 38.4 88.0-102.1 -15.6 12.2 11.3 -9.3 80 81 A V E S-F 74 0D 76 -6,-2.5 -6,-1.8 2,-0.0 2,-0.3 -0.782 75.2-136.0 -90.2 120.3 8.8 10.3 -10.5 81 82 A D E -F 73 0D 95 -2,-0.6 -8,-0.2 -8,-0.2 -2,-0.1 -0.561 8.8-160.3 -72.0 134.6 6.7 8.7 -7.7 82 83 A T 0 0 87 -10,-2.2 -1,-0.1 -2,-0.3 -9,-0.1 0.462 360.0 360.0 -92.4 -1.9 4.9 5.6 -8.9 83 84 A A 0 0 122 -11,-0.5 -2,-0.1 0, 0.0 -10,-0.0 0.310 360.0 360.0-130.2 360.0 2.6 5.8 -5.9