==== 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 4BDW . 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) . 5701.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 46 55.4 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 . 28 33.7 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 . 10 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 6.0 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+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 1 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 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 3 A E 0 0 174 0, 0.0 2,-0.2 0, 0.0 13,-0.1 0.000 360.0 360.0 360.0 149.7 3.8 -4.0 -34.9 2 4 A K - 0 0 101 31,-0.1 2,-0.4 11,-0.1 11,-0.2 -0.653 360.0-123.3-110.1 162.1 5.5 -2.1 -32.0 3 5 A a E -A 12 0A 2 9,-2.4 9,-2.6 -2,-0.2 2,-0.6 -0.875 19.3-143.3-106.9 133.6 7.7 -3.0 -29.1 4 6 A F E -A 11 0A 93 30,-0.4 7,-0.2 -2,-0.4 32,-0.1 -0.845 6.9-163.1 -99.9 123.2 6.7 -2.2 -25.5 5 7 A E E >>> -A 10 0A 4 5,-2.6 3,-1.6 -2,-0.6 5,-1.4 -0.870 1.4-169.4-104.3 102.2 9.4 -1.1 -23.0 6 8 A P T 345S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.747 84.1 63.3 -64.0 -25.1 7.9 -1.5 -19.5 7 9 A Q T 345S+ 0 0 63 1,-0.2 67,-0.4 -3,-0.1 -2,-0.0 0.696 118.4 27.9 -73.2 -18.4 10.8 0.3 -17.9 8 10 A L T <45S- 0 0 86 -3,-1.6 -1,-0.2 2,-0.2 3,-0.1 0.447 100.3-132.1-116.3 -6.5 9.8 3.4 -19.9 9 11 A L T <5 + 0 0 133 -4,-1.2 2,-0.3 1,-0.2 -2,-0.1 0.826 69.2 113.2 54.3 35.3 6.1 2.7 -20.2 10 12 A R E < -A 5 0A 126 -5,-1.4 -5,-2.6 -7,-0.0 2,-0.2 -0.982 63.2-128.0-138.5 150.0 6.3 3.5 -23.9 11 13 A F E -A 4 0A 124 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.636 21.6-152.1 -88.1 150.2 6.0 1.7 -27.3 12 14 A F E -A 3 0A 4 -9,-2.6 -9,-2.4 -2,-0.2 3,-0.1 -0.960 12.4-125.9-122.1 145.0 8.6 2.0 -30.0 13 15 A H > - 0 0 112 -2,-0.4 3,-1.7 -11,-0.2 18,-0.3 -0.329 51.6 -64.7 -78.3 168.0 8.2 1.7 -33.7 14 16 A K T 3 S+ 0 0 120 1,-0.3 18,-0.2 -13,-0.1 -1,-0.2 -0.216 121.4 10.8 -56.2 140.3 10.2 -0.7 -35.8 15 17 A N T 3 S+ 0 0 94 16,-3.5 -1,-0.3 1,-0.3 17,-0.1 0.294 92.4 138.6 73.1 -7.9 13.9 -0.1 -36.0 16 18 A E < - 0 0 71 -3,-1.7 15,-2.4 15,-0.1 2,-0.4 -0.388 42.1-145.2 -67.0 146.0 13.7 2.5 -33.1 17 19 A I E +B 30 0B 85 13,-0.2 2,-0.3 -3,-0.1 13,-0.2 -0.936 25.3 157.6-122.7 134.6 16.5 2.3 -30.5 18 20 A W E -B 29 0B 13 11,-2.1 11,-2.7 -2,-0.4 2,-0.4 -0.886 36.0-103.4-143.0 174.6 16.4 2.9 -26.8 19 21 A Y E -B 28 0B 47 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.840 24.2-172.1-105.5 143.2 18.2 2.0 -23.5 20 22 A R E -B 27 0B 81 7,-3.2 7,-3.0 -2,-0.4 2,-0.2 -0.992 16.6-143.9-134.5 125.1 17.1 -0.5 -20.9 21 23 A T E -B 26 0B 15 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.578 14.6-173.0 -96.2 150.1 19.0 -0.8 -17.6 22 24 A E - 0 0 55 3,-3.4 3,-0.1 -2,-0.2 45,-0.1 -0.689 47.6 -90.4-118.7-179.6 19.9 -3.7 -15.3 23 25 A Q S S+ 0 0 122 -2,-0.2 44,-0.1 1,-0.2 3,-0.0 0.926 122.2 11.9 -59.6 -46.0 21.4 -3.4 -11.9 24 26 A A S S+ 0 0 90 1,-0.0 19,-0.4 34,-0.0 2,-0.3 0.205 128.2 43.0-120.0 13.5 25.0 -3.6 -13.0 25 27 A A - 0 0 12 17,-0.1 -3,-3.4 -3,-0.1 2,-0.4 -0.996 62.8-132.1-157.5 157.3 24.7 -3.1 -16.8 26 28 A V E -BC 21 41B 0 15,-1.3 15,-3.8 -2,-0.3 2,-0.4 -0.900 19.3-160.3-110.4 141.9 23.0 -1.1 -19.6 27 29 A A E -BC 20 40B 3 -7,-3.0 -7,-3.2 -2,-0.4 2,-0.5 -0.982 7.2-148.6-121.8 136.4 21.4 -2.8 -22.6 28 30 A R E -BC 19 39B 76 11,-2.3 11,-2.3 -2,-0.4 2,-0.4 -0.894 21.2-166.1-102.7 132.9 20.6 -1.1 -25.9 29 31 A b E -BC 18 38B 0 -11,-2.7 -11,-2.1 -2,-0.5 2,-0.4 -0.907 14.4-158.3-124.0 143.6 17.6 -2.5 -27.7 30 32 A Q E -BC 17 37B 56 7,-2.4 7,-2.6 -2,-0.4 2,-0.5 -0.979 26.4-120.8-118.6 134.7 16.1 -2.1 -31.2 31 33 A a E + C 0 36B 0 -15,-2.4 -16,-3.5 -2,-0.4 5,-0.2 -0.599 34.5 166.5 -73.5 121.3 12.5 -2.8 -32.0 32 34 A K - 0 0 86 3,-2.2 4,-0.2 -2,-0.5 -1,-0.2 0.692 67.0 -72.9 -98.3 -30.4 12.0 -5.5 -34.5 33 35 A G S S- 0 0 28 2,-1.4 -31,-0.1 -20,-0.1 -30,-0.1 0.769 104.4 -8.0 91.2 108.6 8.3 -5.7 -33.7 34 36 A P S S+ 0 0 72 0, 0.0 -30,-0.4 0, 0.0 2,-0.3 -0.992 130.0 56.8 -87.2 -3.0 6.8 -6.8 -31.4 35 37 A D S S- 0 0 128 -32,-0.1 -3,-2.2 -4,-0.1 -2,-1.4 -0.617 73.3-138.3 -89.9 146.5 10.1 -8.3 -30.0 36 38 A A E -C 31 0B 35 -2,-0.3 2,-0.7 -5,-0.2 -5,-0.2 -0.845 4.7-141.5-104.9 136.0 13.2 -6.2 -29.3 37 39 A H E -C 30 0B 132 -7,-2.6 -7,-2.4 -2,-0.4 2,-0.3 -0.870 29.9-170.5 -94.9 117.1 16.7 -7.3 -30.1 38 40 A b E -C 29 0B 36 -2,-0.7 2,-0.4 -9,-0.2 -9,-0.2 -0.762 18.6-159.9-111.1 154.3 19.0 -6.2 -27.2 39 41 A Q E -C 28 0B 124 -11,-2.3 -11,-2.3 -2,-0.3 2,-0.3 -0.983 22.2-129.6-132.1 123.6 22.7 -6.0 -26.6 40 42 A R E -C 27 0B 160 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.3 -0.558 27.8-159.4 -73.5 127.3 24.2 -5.8 -23.1 41 43 A L E -C 26 0B 42 -15,-3.8 -15,-1.3 -2,-0.3 2,-0.5 -0.813 21.4-112.7-110.6 146.8 26.8 -3.0 -22.9 42 44 A A - 0 0 102 -2,-0.3 2,-0.4 -17,-0.1 -17,-0.1 -0.659 40.9-169.2 -75.9 124.0 29.6 -2.5 -20.4 43 45 A S - 0 0 27 -2,-0.5 2,-0.3 -19,-0.4 17,-0.2 -0.902 13.8-143.6-119.0 145.5 28.7 0.6 -18.3 44 46 A Q E -D 59 0C 153 15,-1.7 15,-2.9 -2,-0.4 2,-0.2 -0.711 32.0-100.3 -99.2 156.4 30.8 2.6 -15.8 45 47 A A E -D 58 0C 84 -2,-0.3 13,-0.2 13,-0.2 2,-0.1 -0.558 39.8-111.8 -73.9 138.6 29.4 4.2 -12.7 46 48 A c - 0 0 14 11,-0.9 11,-0.1 -2,-0.2 -1,-0.1 -0.414 15.5-134.9 -63.2 144.8 28.7 7.9 -12.9 47 49 A R S S+ 0 0 241 1,-0.2 2,-0.5 -2,-0.1 -1,-0.1 0.888 97.9 40.1 -69.5 -38.7 31.0 10.0 -10.8 48 50 A T S S- 0 0 85 -3,-0.0 -1,-0.2 2,-0.0 -2,-0.0 -0.946 80.2-147.8-111.0 131.7 28.0 11.9 -9.5 49 51 A N + 0 0 85 -2,-0.5 6,-0.1 1,-0.1 17,-0.0 -0.840 22.2 170.6-103.0 101.1 24.8 10.0 -8.8 50 52 A P + 0 0 36 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.502 46.2 111.0 -85.5 -5.0 21.7 12.2 -9.5 51 53 A d - 0 0 13 4,-0.2 3,-0.3 14,-0.1 2,-0.2 -0.426 61.1-136.9 -73.8 145.6 19.4 9.3 -9.0 52 54 A L S > S+ 0 0 81 24,-2.2 3,-0.8 1,-0.2 -1,-0.1 -0.592 70.6 22.0-101.1 160.6 17.1 9.3 -6.0 53 55 A H T 3 S- 0 0 100 1,-0.3 -1,-0.2 -2,-0.2 24,-0.0 0.745 135.7 -44.7 62.0 29.4 16.0 6.7 -3.5 54 56 A G T 3 S+ 0 0 61 -3,-0.3 -1,-0.3 1,-0.2 2,-0.1 0.685 87.2 168.9 89.9 20.2 19.0 4.4 -4.0 55 57 A G < - 0 0 2 -3,-0.8 2,-0.5 21,-0.2 -1,-0.2 -0.436 34.3-126.5 -66.3 135.3 19.0 4.6 -7.8 56 58 A R E - E 0 67C 106 11,-2.2 11,-2.8 -2,-0.1 2,-0.5 -0.752 20.5-139.3 -85.8 123.7 22.1 3.1 -9.4 57 59 A c E - E 0 66C 9 -2,-0.5 -11,-0.9 9,-0.2 2,-0.5 -0.740 20.3-173.9 -89.2 122.6 23.7 5.5 -11.8 58 60 A L E -DE 45 65C 12 7,-3.3 7,-2.0 -2,-0.5 2,-0.5 -0.966 6.6-161.2-120.8 120.7 25.0 4.0 -15.1 59 61 A E E +DE 44 64C 71 -15,-2.9 -15,-1.7 -2,-0.5 2,-0.3 -0.874 22.7 152.6-104.7 126.3 26.9 6.0 -17.6 60 62 A V + 0 0 16 3,-2.0 3,-0.3 -2,-0.5 -17,-0.1 -0.969 63.6 4.7-154.7 138.2 27.2 4.8 -21.2 61 63 A E S S- 0 0 132 -2,-0.3 2,-1.5 1,-0.2 -1,-0.1 0.925 127.5 -60.1 51.1 48.9 27.7 6.5 -24.6 62 64 A G S S+ 0 0 57 1,-0.1 -1,-0.2 -3,-0.1 0, 0.0 -0.531 117.2 84.0 89.4 -72.0 28.1 9.9 -22.8 63 65 A H S S- 0 0 94 -2,-1.5 -3,-2.0 -3,-0.3 2,-0.2 -0.176 72.6-117.9 -76.7 162.2 24.8 10.3 -20.9 64 66 A R E -E 59 0C 111 -5,-0.2 2,-0.3 -3,-0.1 -5,-0.2 -0.640 21.8-163.0-101.4 152.2 23.8 8.9 -17.6 65 67 A L E -E 58 0C 38 -7,-2.0 -7,-3.3 -2,-0.2 2,-0.6 -0.974 11.8-138.6-134.7 148.4 20.9 6.5 -16.7 66 68 A d E -E 57 0C 19 -2,-0.3 2,-0.9 -9,-0.2 -9,-0.2 -0.923 3.0-158.3-111.6 113.7 19.2 5.6 -13.4 67 69 A H E -E 56 0C 30 -11,-2.8 -11,-2.2 -2,-0.6 6,-0.1 -0.804 29.8-147.7 -83.8 107.1 18.3 2.0 -12.6 68 70 A e - 0 0 23 -2,-0.9 2,-0.1 -13,-0.2 3,-0.1 -0.423 5.6-120.2 -82.8 149.0 15.6 2.6 -10.1 69 71 A P > - 0 0 35 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.419 52.4 -71.1 -76.9 163.4 14.7 0.4 -7.1 70 72 A V T 3 S+ 0 0 122 1,-0.3 3,-0.1 -2,-0.1 13,-0.0 -0.244 123.0 32.3 -59.1 139.5 11.2 -1.1 -6.8 71 73 A G T 3 S+ 0 0 2 1,-0.2 10,-2.3 12,-0.1 2,-0.3 0.452 110.4 81.4 91.0 1.7 8.5 1.5 -6.1 72 74 A Y E < +F 80 0D 74 -3,-1.5 2,-0.3 8,-0.2 -1,-0.2 -0.996 47.9 152.7-140.4 146.5 10.4 4.1 -8.0 73 75 A T E +F 79 0D 45 6,-1.2 6,-1.4 -2,-0.3 5,-0.3 -0.937 23.1 78.6-157.1 178.7 10.7 5.1 -11.7 74 76 A G S > S- 0 0 29 -67,-0.4 3,-0.9 -2,-0.3 -8,-0.1 -0.459 92.7 -46.4 103.9 179.9 11.4 8.0 -14.0 75 77 A P T 3 S+ 0 0 95 0, 0.0 -9,-0.2 0, 0.0 -1,-0.2 0.792 142.0 15.1 -58.7 -32.0 14.6 9.8 -15.2 76 78 A F T 3 S- 0 0 100 -3,-0.2 -24,-2.2 -25,-0.1 -21,-0.2 0.031 110.5-102.0-134.1 25.5 15.8 10.1 -11.6 77 79 A e S < S+ 0 0 0 -3,-0.9 -3,-0.2 -26,-0.2 -22,-0.1 0.821 78.7 137.2 57.7 35.3 13.7 7.7 -9.7 78 80 A D + 0 0 88 -5,-0.3 2,-0.5 -6,-0.1 -4,-0.1 0.238 41.6 89.4 -96.9 12.5 11.5 10.5 -8.4 79 81 A V E -F 73 0D 67 -6,-1.4 -6,-1.2 -5,-0.0 2,-0.4 -0.948 68.9-140.3-118.2 121.0 8.2 8.8 -8.9 80 82 A D E +F 72 0D 103 -2,-0.5 -8,-0.2 -8,-0.2 -9,-0.1 -0.631 43.7 135.0 -79.0 127.3 6.5 6.7 -6.3 81 83 A T + 0 0 71 -10,-2.3 2,-0.7 -2,-0.4 -1,-0.1 0.312 56.9 21.4-133.5-100.6 4.8 3.6 -7.7 82 84 A A 0 0 82 1,-0.1 -10,-0.1 -10,-0.0 -2,-0.0 -0.009 360.0 360.0 -82.6 32.4 4.7 -0.1 -6.8 83 85 A A 0 0 99 -2,-0.7 -12,-0.1 -12,-0.3 -1,-0.1 -0.134 360.0 360.0-164.1 360.0 5.7 0.3 -3.2