==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-OCT-12 4HFP . COMPND 2 MOLECULE: PROTHROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.POZZI,Z.CHEN,F.ZAPATA,W.LIN,S.BARRANCO-MEDINA,L.A.PELC,E.D . 575 6 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25557.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 335 58.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 148 25.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 45 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.7 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 2 2 2 0 0 2 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 . 8 8 2 7 6 3 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 . 3 0 0 0 0 2 1 1 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 1CA E 0 0 136 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 66.1 36.5 11.0 -15.5 2 1BA A - 0 0 88 1,-0.2 147,-0.0 3,-0.0 0, 0.0 0.249 360.0 -64.1 49.4-164.6 37.6 13.9 -13.3 3 1AA D S > S+ 0 0 84 145,-0.1 3,-1.0 2,-0.0 -1,-0.2 0.274 90.6 135.8 -99.3 8.4 38.2 13.8 -9.5 4 1 A a T 3 + 0 0 14 -3,-0.3 144,-0.2 1,-0.2 145,-0.1 -0.071 59.3 14.6 -59.6 152.4 34.5 13.1 -8.9 5 2 A G T 3 S+ 0 0 0 142,-1.6 244,-1.1 243,-0.2 2,-0.6 0.312 95.4 106.2 72.1 -8.3 33.1 10.4 -6.6 6 3 A L < - 0 0 7 -3,-1.0 -1,-0.1 141,-0.2 242,-0.1 -0.928 64.7-139.5-109.8 117.7 36.3 9.9 -4.6 7 4 A R > > - 0 0 0 -2,-0.6 5,-2.9 1,-0.1 3,-0.5 -0.565 5.3-145.2 -85.8 133.9 36.2 11.5 -1.1 8 5 A P T 3 5S+ 0 0 21 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.887 102.3 43.9 -61.2 -41.5 39.3 13.4 0.3 9 6 A L T 3 5S+ 0 0 28 134,-0.4 32,-0.1 31,-0.3 30,-0.1 0.576 133.3 15.1 -82.0 -9.0 38.6 12.2 3.9 10 7 A F T <>>S+ 0 0 11 -3,-0.5 5,-3.3 30,-0.1 4,-0.6 0.647 128.3 32.6-126.5 -74.0 37.9 8.6 2.8 11 8 A E T 45S+ 0 0 25 1,-0.2 3,-0.4 3,-0.2 -2,-0.1 0.840 121.3 50.4 -62.5 -36.0 38.8 7.2 -0.7 12 9 A K T 4 - 0 0 7 -2,-0.3 3,-0.7 24,-0.1 4,-0.5 -0.526 35.2-100.3 -86.4 165.1 32.9 5.1 6.6 18 14AA K T 3 S+ 0 0 182 1,-0.2 3,-0.2 -2,-0.2 4,-0.1 0.790 114.5 35.0 -57.1 -36.7 30.7 3.2 9.2 19 14BA T T >> S+ 0 0 31 1,-0.1 3,-1.0 2,-0.1 4,-0.8 0.522 88.7 89.6-102.4 -6.6 27.9 2.2 6.8 20 14CA E H <> S+ 0 0 1 -3,-0.7 4,-1.9 1,-0.2 3,-0.3 0.819 76.5 67.5 -67.9 -29.8 29.5 1.6 3.4 21 14DA R H 3> S+ 0 0 52 -4,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.858 97.2 58.1 -52.7 -35.9 30.1 -2.1 4.0 22 14EA E H <> S+ 0 0 38 -3,-1.0 4,-0.9 1,-0.2 -1,-0.2 0.917 105.3 48.5 -58.4 -46.7 26.3 -2.5 4.0 23 14FA L H < S+ 0 0 2 -4,-0.8 142,-0.5 -3,-0.3 3,-0.4 0.870 112.6 47.2 -62.9 -40.6 26.2 -1.0 0.5 24 14GA L H >< S+ 0 0 3 -4,-1.9 3,-0.8 1,-0.2 -1,-0.2 0.740 103.6 61.7 -78.2 -24.1 28.9 -3.3 -0.8 25 14HA E H >X S+ 0 0 59 -4,-1.8 4,-4.1 -5,-0.2 3,-1.9 0.773 91.7 69.3 -64.5 -28.4 27.3 -6.4 0.7 26 14IA S T 3< S+ 0 0 12 -4,-0.9 -1,-0.2 -3,-0.4 -2,-0.2 0.715 90.6 59.9 -65.7 -21.9 24.3 -5.6 -1.6 27 14JA Y T <4 S+ 0 0 11 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.396 123.4 21.5 -82.1 0.8 26.5 -6.7 -4.5 28 14KA I T <4 0 0 54 -3,-1.9 -2,-0.2 289,-0.1 -3,-0.1 0.573 360.0 360.0-132.7 -49.6 26.8 -10.1 -2.9 29 14LA D < 0 0 151 -4,-4.1 -3,-0.2 -5,-0.1 -2,-0.1 0.361 360.0 360.0 -65.0 360.0 23.9 -10.6 -0.4 30 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 31 16 B I 0 0 1 0, 0.0 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 131.1 15.6 11.2 7.0 32 17 B V B +A 229 0A 10 197,-3.1 197,-0.9 1,-0.2 143,-0.1 -0.727 360.0 0.1 -90.4 137.2 13.9 8.3 8.8 33 18 B E S S+ 0 0 129 141,-0.4 2,-0.2 -2,-0.4 -1,-0.2 0.839 95.9 133.2 59.7 43.5 15.9 5.6 10.6 34 19 B G - 0 0 30 -3,-0.4 2,-0.2 159,-0.1 159,-0.2 -0.728 52.0-117.9-118.1 167.8 19.4 6.9 9.8 35 20 B S E -B 192 0B 55 157,-1.7 157,-2.2 -2,-0.2 2,-0.2 -0.624 42.9 -88.0 -95.9 161.2 22.6 7.5 11.6 36 21 B D E -B 191 0B 102 -2,-0.2 155,-0.2 155,-0.2 2,-0.1 -0.522 53.9-113.6 -62.5 134.3 24.4 10.8 12.1 37 22 B A - 0 0 6 153,-2.7 2,-0.1 -2,-0.2 -1,-0.1 -0.394 25.0-118.5 -73.3 149.5 26.7 11.4 9.1 38 23 B E > - 0 0 53 1,-0.1 3,-1.7 -2,-0.1 2,-0.4 -0.430 43.3 -81.4 -80.2 163.1 30.5 11.4 9.4 39 24 B I T 3 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.540 116.6 1.3 -69.6 119.7 32.5 14.5 8.5 40 25 B G T 3 S+ 0 0 13 -2,-0.4 -31,-0.3 55,-0.1 -1,-0.3 0.694 92.2 126.8 74.2 20.9 33.1 14.6 4.8 41 26 B M S < S+ 0 0 4 -3,-1.7 -2,-0.1 1,-0.3 -24,-0.1 0.839 88.1 18.7 -73.1 -37.5 31.0 11.4 4.3 42 27 B S S > S+ 0 0 11 -4,-0.4 3,-1.8 1,-0.1 -1,-0.3 -0.611 74.6 166.8-132.6 73.4 28.8 13.1 1.7 43 28 B P T 3 S+ 0 0 4 0, 0.0 103,-1.1 0, 0.0 51,-0.4 0.591 72.6 62.0 -72.6 -11.8 30.9 16.1 0.6 44 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.3 49,-0.1 104,-0.1 0.550 76.4 120.4 -84.7 -10.1 28.7 16.8 -2.5 45 30 B Q E < -J 61 0C 3 -3,-1.8 49,-0.8 16,-0.2 50,-0.5 -0.348 44.9-166.6 -66.4 130.2 25.6 17.4 -0.2 46 31 B V E -JK 60 93C 0 14,-3.1 14,-0.9 47,-0.2 2,-0.6 -0.957 16.4-140.1-123.8 133.4 24.1 20.9 -0.6 47 32 B M E -JK 59 92C 0 45,-3.1 45,-2.3 -2,-0.4 2,-0.5 -0.831 13.6-149.8 -87.9 119.6 21.6 22.8 1.5 48 33 B L E -JK 58 91C 0 10,-2.6 9,-2.2 -2,-0.6 10,-0.8 -0.803 25.0-170.7 -84.6 130.6 19.0 24.8 -0.6 49 34 B F E -JK 56 90C 9 41,-2.7 41,-1.8 -2,-0.5 2,-0.3 -0.950 19.8-132.9-133.0 142.5 18.1 27.8 1.5 50 35 B R E > -JK 55 89C 73 5,-3.8 5,-1.2 -2,-0.4 39,-0.2 -0.710 7.8-160.9 -93.0 144.4 15.4 30.5 1.3 51 36 B K T 5S+ 0 0 97 37,-2.6 -1,-0.1 -2,-0.3 38,-0.1 0.940 74.3 62.8 -86.3 -60.4 16.3 34.2 1.8 52 36AB S T 5S+ 0 0 98 36,-0.3 -1,-0.2 1,-0.3 2,-0.1 -0.859 124.8 10.7-113.3 96.9 13.0 35.9 2.6 53 37 B P T 5S- 0 0 82 0, 0.0 2,-0.4 0, 0.0 -1,-0.3 0.615 102.3-108.1 -93.7 175.9 12.4 34.4 5.1 54 38 B Q T 5 + 0 0 131 -2,-0.1 2,-0.3 -5,-0.1 -3,-0.2 -0.429 63.2 138.2 -62.4 112.9 15.4 32.4 6.4 55 39 B E E < -J 50 0C 67 -5,-1.2 -5,-3.8 -2,-0.4 2,-0.4 -0.968 56.4-119.0-161.8 136.4 14.4 28.7 5.8 56 40 B L E +J 49 0C 8 -2,-0.3 -7,-0.2 -7,-0.2 126,-0.1 -0.692 33.8 172.9 -71.9 128.8 15.8 25.4 4.6 57 41 B L E - 0 0 13 -9,-2.2 2,-0.3 -2,-0.4 176,-0.2 0.837 51.8 -27.0-101.8 -54.8 13.8 24.4 1.5 58 42 B b E -J 48 0C 8 -10,-0.8 -10,-2.6 176,-0.1 -1,-0.4 -0.867 55.9-100.4-150.6 175.1 15.5 21.3 0.1 59 43 B G E +J 47 0C 2 176,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.473 37.8 172.3 -93.8 177.5 18.6 19.2 -0.3 60 44 B A E -J 46 0C 0 -14,-0.9 -14,-3.1 -2,-0.2 2,-0.3 -0.959 22.0-117.2-174.0 171.5 20.8 19.2 -3.5 61 45 B S E -JL 45 69C 0 8,-2.5 8,-3.2 -2,-0.3 2,-0.5 -0.970 14.7-126.3-133.7 145.7 24.1 17.9 -4.8 62 46 B L E + L 0 68C 0 -18,-2.3 86,-2.7 -2,-0.3 6,-0.2 -0.761 31.2 164.3 -86.4 123.8 27.4 19.3 -6.2 63 47 B I - 0 0 21 4,-1.6 2,-0.2 -2,-0.5 5,-0.1 0.541 69.6 -8.9-118.4 -16.8 28.2 17.9 -9.7 64 48 B S S S- 0 0 31 3,-1.1 -1,-0.1 85,-0.1 84,-0.1 -0.770 82.9 -87.5-150.9-159.0 30.9 20.4 -10.7 65 49 B D S S+ 0 0 62 -2,-0.2 74,-1.5 1,-0.1 72,-0.1 0.691 125.9 35.4 -91.2 -21.3 32.3 23.7 -9.4 66 50 B R S S+ 0 0 59 72,-0.2 69,-3.2 68,-0.1 2,-0.4 0.579 111.8 68.2-101.7 -14.5 29.6 25.8 -11.2 67 51 B W E - M 0 134C 5 67,-0.2 -4,-1.6 65,-0.0 -3,-1.1 -0.876 50.1-167.9-126.1 143.6 26.6 23.5 -11.0 68 52 B V E -LM 62 133C 0 65,-1.8 65,-1.9 -2,-0.4 2,-0.5 -0.985 16.5-143.1-125.5 135.6 24.1 22.1 -8.5 69 53 B L E +LM 61 132C 0 -8,-3.2 -8,-2.5 -2,-0.4 2,-0.3 -0.862 34.6 150.6-100.5 123.0 21.7 19.2 -9.1 70 54 B T E - M 0 131C 0 61,-2.3 61,-3.0 -2,-0.5 2,-0.2 -0.863 47.1 -83.3-140.2 173.9 18.2 19.5 -7.4 71 55 B A - 0 0 0 -12,-0.4 3,-0.4 -2,-0.3 4,-0.3 -0.556 30.3-136.2 -77.4 147.3 14.6 18.5 -7.7 72 56 B A S >> S+ 0 0 0 1,-0.2 4,-2.2 -2,-0.2 3,-1.7 0.856 101.3 60.8 -72.4 -37.1 12.3 20.7 -9.8 73 57 B H T 34 S+ 0 0 25 1,-0.3 -1,-0.2 2,-0.2 183,-0.0 0.615 93.0 67.7 -69.4 -14.2 9.4 20.8 -7.3 74 58 B b T 34 S+ 0 0 2 -3,-0.4 -1,-0.3 1,-0.1 -2,-0.2 0.724 115.8 26.1 -70.9 -24.5 11.7 22.4 -4.8 75 59 B L T <4 S+ 0 0 1 -3,-1.7 9,-2.0 -4,-0.3 2,-0.4 0.652 128.2 39.6-111.5 -26.7 11.8 25.5 -7.0 76 60 B L E < +P 83 0D 38 -4,-2.2 -1,-0.3 7,-0.2 7,-0.2 -0.941 53.3 142.8-137.2 112.7 8.5 25.3 -8.9 77 60AB Y E > > -P 82 0D 28 5,-3.0 5,-3.2 -2,-0.4 3,-0.9 -0.718 18.2-175.7-147.6 95.7 5.1 24.2 -7.5 78 60BB P G > 5S+ 0 0 50 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.810 78.5 66.8 -59.6 -38.1 2.0 26.1 -8.8 79 60CB P G 3 5S+ 0 0 73 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.779 114.4 33.2 -59.9 -24.4 -0.7 24.4 -6.6 80 60DB W G < 5S- 0 0 128 -3,-0.9 -3,-0.0 2,-0.1 0, 0.0 0.171 118.5-111.8-108.5 14.8 1.0 26.1 -3.6 81 60EB D T < 5 + 0 0 150 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.907 61.7 161.3 53.7 47.9 2.0 29.2 -5.7 82 60FB K E < +P 77 0D 35 -5,-3.2 -5,-3.0 2,-0.0 2,-0.3 -0.891 5.6 143.0-105.0 118.9 5.6 28.3 -5.3 83 60GB N E -P 76 0D 103 -2,-0.6 2,-0.4 -7,-0.2 -7,-0.2 -0.816 25.6-163.9-157.1 112.9 8.1 29.8 -7.8 84 60HB F - 0 0 25 -9,-2.0 2,-0.1 -2,-0.3 -2,-0.0 -0.804 2.3-160.0-107.9 138.9 11.6 30.9 -6.9 85 60IB T > - 0 0 65 -2,-0.4 4,-0.7 28,-0.0 3,-0.5 -0.263 40.1 -92.6 -96.1-169.0 14.1 33.1 -8.7 86 61 B E T 4 S+ 0 0 42 1,-0.2 25,-0.6 2,-0.2 27,-0.1 0.756 122.3 50.8 -81.0 -27.6 17.9 33.4 -8.2 87 62 B N T 4 S+ 0 0 126 1,-0.2 -1,-0.2 23,-0.1 25,-0.0 0.360 105.2 58.6 -92.5 3.9 17.9 36.2 -5.6 88 63 B D T 4 S+ 0 0 62 -3,-0.5 -37,-2.6 -37,-0.1 -36,-0.3 0.712 102.5 59.6 -95.9 -29.7 15.3 34.3 -3.5 89 64 B L E < -K 50 0C 1 -4,-0.7 22,-0.4 -39,-0.2 2,-0.3 -0.513 56.9-171.0-105.6 168.5 17.5 31.2 -3.0 90 65 B L E -K 49 0C 29 -41,-1.8 -41,-2.7 -2,-0.2 2,-0.4 -0.961 12.3-144.2-160.1 134.5 20.9 30.4 -1.5 91 66 B V E -KN 48 109C 0 18,-1.8 18,-1.8 -2,-0.3 2,-0.5 -0.885 7.7-165.6-112.4 138.2 23.0 27.3 -1.5 92 67 B R E -KN 47 108C 22 -45,-2.3 -45,-3.1 -2,-0.4 3,-0.3 -0.973 9.1-175.9-124.1 118.0 25.3 26.0 1.2 93 68 B I E +KN 46 107C 0 14,-2.0 14,-1.1 -2,-0.5 -47,-0.2 -0.679 61.7 35.9-105.4 161.6 27.9 23.2 0.6 94 69 B G S S+ 0 0 7 -49,-0.8 2,-0.2 -51,-0.4 -1,-0.2 0.723 80.9 150.0 73.1 24.3 30.3 21.5 3.0 95 70 B K + 0 0 12 -50,-0.5 -1,-0.2 -3,-0.3 -55,-0.1 -0.583 22.4 160.0 -93.8 152.5 27.8 21.4 5.9 96 71 B H + 0 0 49 -2,-0.2 94,-3.0 4,-0.2 -1,-0.1 0.532 64.6 40.3-128.9 -60.0 27.4 18.9 8.7 97 72 B S B -Q 189 0E 14 92,-0.2 92,-0.2 1,-0.1 -1,-0.1 -0.098 50.2-164.8 -85.7-175.1 25.5 20.6 11.6 98 73 B R S S+ 0 0 62 90,-1.2 91,-0.1 -3,-0.1 -1,-0.1 0.410 87.5 62.8-145.0 -28.5 22.4 22.9 11.6 99 74 B T S S+ 0 0 121 89,-0.8 2,-0.3 1,-0.0 89,-0.1 -0.028 108.7 61.4 -83.8 27.9 22.4 24.3 15.1 100 75 B R S S- 0 0 161 88,-0.1 2,-0.7 2,-0.0 -4,-0.2 -0.945 72.9-142.2-156.6 132.5 25.8 25.8 14.0 101 76 B Y - 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