==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-JUL-05 2BXT . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BULAT,S.BOSIO,E.GRABOWSKI,M.A.PAPADOPOULOS,S.CEREZO-GALVEZ . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13215.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 26.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 1 2 0 0 1 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 . 4 4 0 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 1 0 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 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 127.2 24.4 -8.5 16.2 2 17 H V B +A 194 0A 10 192,-2.9 192,-1.4 1,-0.2 143,-0.1 -0.845 360.0 2.1 -99.8 132.0 26.5 -11.1 14.3 3 18 H E S S+ 0 0 130 141,-0.5 -1,-0.2 -2,-0.4 189,-0.2 0.798 101.5 128.5 60.9 33.0 30.0 -10.1 13.0 4 19 H G - 0 0 27 -3,-0.4 2,-0.3 154,-0.1 154,-0.2 -0.186 51.1-126.5 -95.5-167.6 29.6 -6.6 14.4 5 20 H S E -B 157 0B 64 152,-2.0 152,-2.4 -2,-0.1 2,-0.1 -0.924 35.2 -77.9-138.4 165.0 32.0 -4.6 16.6 6 21 H D E -B 156 0B 107 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.436 52.4-117.6 -62.3 134.1 31.7 -2.8 20.0 7 22 H A - 0 0 7 148,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.337 24.7-115.9 -64.6 152.4 30.1 0.5 19.7 8 23 H E > - 0 0 46 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.575 47.3 -81.9 -80.1 156.5 32.0 3.7 20.5 9 24 H I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.401 116.9 5.0 -61.6 131.3 30.7 5.7 23.5 10 25 H G T 3 S+ 0 0 11 -2,-0.1 263,-0.3 2,-0.1 -1,-0.3 0.605 90.8 127.1 68.5 15.0 27.8 8.0 22.3 11 26 H M S < S+ 0 0 8 -3,-2.0 -2,-0.1 1,-0.3 260,-0.1 0.794 84.6 22.2 -72.7 -29.7 27.9 6.4 18.8 12 27 H S > + 0 0 9 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.556 70.0 166.0-134.8 69.8 24.1 5.6 19.0 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.543 75.8 59.8 -72.2 -4.6 22.7 8.0 21.6 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.413 77.1 120.8 -91.4 -5.9 19.1 7.2 20.4 15 30 H Q E < -J 31 0C 2 -3,-2.4 49,-0.9 16,-0.2 50,-0.4 -0.426 44.2-169.4 -67.1 133.9 19.6 3.5 21.2 16 31 H V E -JK 30 63C 0 14,-2.5 14,-1.5 47,-0.1 2,-0.5 -0.948 15.1-145.0-124.3 142.8 17.0 2.2 23.7 17 32 H M E -JK 29 62C 0 45,-2.4 45,-2.5 -2,-0.4 2,-0.6 -0.953 10.4-146.1-105.6 125.8 16.8 -1.1 25.6 18 33 H L E -JK 28 61C 0 10,-3.0 9,-3.3 -2,-0.5 10,-1.4 -0.849 26.5-168.7 -89.1 122.4 13.4 -2.5 26.3 19 34 H F E -JK 26 60C 0 41,-2.8 41,-2.7 -2,-0.6 2,-0.3 -0.959 19.4-132.7-127.9 125.8 13.7 -4.2 29.7 20 35 H R E > -JK 25 59C 84 5,-3.0 5,-1.0 -2,-0.4 39,-0.2 -0.598 11.6-144.4 -77.4 135.3 11.3 -6.6 31.4 21 36 H K T 5S+ 0 0 24 37,-2.4 3,-0.3 -2,-0.3 -1,-0.1 0.861 81.8 48.4 -67.5 -38.2 10.7 -5.7 35.1 22 37 H S T 5S+ 0 0 93 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.870 118.6 23.0-158.7 116.8 10.4 -9.4 36.2 23 37AH P T 5S- 0 0 76 0, 0.0 2,-1.0 0, 0.0 -1,-0.5 0.611 104.1-125.6 -64.4 150.1 12.4 -11.4 35.5 24 38 H Q T 5 + 0 0 24 -3,-0.3 232,-0.4 -2,-0.2 2,-0.3 -0.586 59.4 129.7 -72.7 101.9 14.8 -8.5 35.0 25 39 H E E < -J 20 0C 68 -2,-1.0 -5,-3.0 -5,-1.0 2,-0.2 -0.992 63.2 -90.1-154.1 156.3 16.0 -9.0 31.4 26 40 H L E +J 19 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.495 37.4 172.0 -64.3 132.4 16.5 -7.5 27.9 27 41 H L E - 0 0 29 -9,-3.3 2,-0.3 1,-0.4 171,-0.2 0.741 56.1 -32.2-105.9 -46.9 13.5 -7.9 25.7 28 42 H a E -J 18 0C 2 -10,-1.4 -10,-3.0 171,-0.1 -1,-0.4 -0.968 56.6 -97.3-163.1 168.0 14.2 -5.8 22.6 29 43 H G E +J 17 0C 0 171,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.493 39.5 168.4 -89.6 172.9 15.9 -2.8 21.1 30 44 H A E -J 16 0C 0 -14,-1.5 -14,-2.5 -2,-0.2 2,-0.3 -0.923 23.1-120.2-168.5 178.0 14.2 0.5 20.5 31 45 H S E -JL 15 39C 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.6 -0.997 13.8-125.1-142.1 148.4 15.0 4.1 19.6 32 46 H L E + L 0 38C 0 -18,-2.2 86,-2.4 -2,-0.3 6,-0.2 -0.789 28.7 167.8 -93.4 120.0 14.4 7.5 21.0 33 47 H I - 0 0 23 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.486 69.1 -7.5-111.6 -10.2 12.7 9.9 18.6 34 48 H S S S- 0 0 35 3,-1.2 3,-0.3 85,-0.1 -1,-0.2 -0.935 88.8 -77.3-162.2-172.6 11.9 12.7 21.0 35 49 H D S S+ 0 0 75 -2,-0.3 74,-2.8 1,-0.2 72,-0.1 0.675 129.6 20.9 -70.6 -12.7 12.1 13.5 24.7 36 50 H R S S+ 0 0 68 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.313 108.7 79.9-136.0 7.7 9.0 11.4 25.4 37 51 H W E - M 0 104C 15 -3,-0.3 -4,-2.1 67,-0.2 -3,-1.2 -0.980 48.3-172.5-128.6 131.7 8.5 9.0 22.4 38 52 H V E -LM 32 103C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.968 11.9-148.8-123.0 137.2 10.3 5.7 21.8 39 53 H L E +LM 31 102C 0 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.2 -0.855 29.3 144.7-106.4 138.1 9.9 3.6 18.6 40 54 H T E - M 0 101C 0 61,-2.5 61,-2.1 -2,-0.4 2,-0.4 -0.867 50.2 -70.9-151.5-172.4 10.2 -0.2 18.4 41 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.2 4,-0.5 -0.732 32.5-134.3 -88.9 138.6 8.8 -3.3 16.7 42 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-2.1 0.886 104.5 63.4 -55.6 -37.6 5.2 -4.3 17.4 43 57 H H G 34 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.664 91.2 65.7 -69.1 -15.9 6.4 -8.0 17.8 44 58 H a G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.743 117.4 25.9 -68.0 -26.0 8.5 -6.9 20.8 45 59 H L T <4 S+ 0 0 2 -3,-2.1 9,-2.6 -4,-0.5 2,-0.4 0.716 130.9 29.4-108.6 -31.4 5.2 -6.1 22.6 46 60 H L E < +P 53 0D 30 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.959 55.0 138.3-143.5 114.4 2.6 -8.4 20.9 47 60AH Y E > > -P 52 0D 51 5,-3.0 3,-2.3 -2,-0.4 5,-1.6 -0.535 22.9-172.3-154.2 81.3 3.1 -11.8 19.3 48 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.1 0, 0.0 5,-0.1 0.735 79.2 70.5 -49.3 -34.6 0.2 -14.2 20.2 49 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.781 111.2 34.2 -56.6 -24.3 1.9 -17.3 18.6 50 60DH W G < 5S- 0 0 158 -3,-2.3 3,-0.1 2,-0.1 0, 0.0 0.095 119.2-108.9-110.4 19.8 4.4 -17.1 21.5 51 60EH D T < 5 + 0 0 157 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.848 67.5 153.5 52.1 40.0 1.9 -15.9 24.1 52 60FH K E < +P 47 0D 43 -5,-1.6 -5,-3.0 2,-0.0 -1,-0.2 -0.888 5.7 138.1-101.9 117.9 3.5 -12.5 24.0 53 60GH N E -P 46 0D 121 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.522 29.9-169.3-155.2 82.7 1.3 -9.5 25.0 54 60HH F - 0 0 26 -9,-2.6 2,-0.2 -2,-0.1 -2,-0.0 -0.444 6.5-150.4 -77.4 148.1 3.1 -7.0 27.2 55 60IH T >> - 0 0 68 -2,-0.1 3,-1.8 1,-0.1 4,-0.5 -0.702 34.3 -97.2-107.9 167.6 1.3 -4.2 29.0 56 61 H E G >4 S+ 0 0 38 1,-0.3 3,-1.3 -2,-0.2 25,-0.4 0.894 122.5 53.4 -48.3 -47.9 2.8 -0.8 30.1 57 62 H N G 34 S+ 0 0 105 1,-0.2 -1,-0.3 23,-0.1 -36,-0.1 0.587 98.3 65.3 -70.9 -9.7 3.5 -2.0 33.6 58 63 H D G <4 S+ 0 0 65 -3,-1.8 -37,-2.4 -37,-0.1 -36,-0.4 0.684 101.4 53.3 -79.2 -18.7 5.5 -5.0 32.5 59 64 H L E << -K 20 0C 0 -3,-1.3 22,-0.5 -4,-0.5 2,-0.3 -0.769 53.8-162.5-127.6 156.7 8.3 -3.0 30.9 60 65 H L E -KN 19 80C 0 -41,-2.7 -41,-2.8 -2,-0.3 2,-0.5 -0.946 18.9-135.8-128.3 157.1 10.9 -0.3 31.4 61 66 H V E -KN 18 79C 0 18,-2.6 18,-3.2 -2,-0.3 2,-0.5 -0.951 15.2-162.0-108.3 130.3 12.9 1.8 28.8 62 67 H R E -KN 17 78C 0 -45,-2.5 -45,-2.4 -2,-0.5 2,-0.3 -0.976 12.8-173.3-116.0 120.3 16.6 2.2 29.5 63 68 H I E +KN 16 77C 0 14,-3.3 14,-2.9 -2,-0.5 -47,-0.1 -0.845 58.4 30.4-118.9 145.6 18.2 5.1 27.6 64 69 H G S S+ 0 0 8 -49,-0.9 -1,-0.2 -2,-0.3 2,-0.2 0.643 83.1 152.8 85.6 19.9 21.9 6.1 27.3 65 70 H K + 0 0 13 -50,-0.4 -1,-0.2 -3,-0.3 -50,-0.1 -0.473 27.5 161.8 -92.6 154.0 23.3 2.6 27.7 66 71 H H + 0 0 36 1,-0.2 89,-2.3 -2,-0.2 -1,-0.1 0.562 65.4 65.5-125.6 -60.9 26.5 1.0 26.5 67 72 H S B S-Q 154 0E 2 87,-0.2 87,-0.3 1,-0.1 -1,-0.2 -0.457 72.3-143.3 -64.4 139.3 27.0 -2.1 28.7 68 73 H R S S+ 0 0 22 85,-2.4 -1,-0.1 84,-0.2 86,-0.1 0.949 91.0 21.4 -65.6 -50.9 24.3 -4.8 28.2 69 74 H T S S+ 0 0 30 84,-0.5 188,-3.0 187,-0.1 2,-0.1 0.689 100.8 88.6-102.0 -22.2 24.0 -6.0 31.8 70 75 H R S S- 0 0 136 186,-0.2 2,-0.9 1,-0.1 -4,-0.1 -0.432 75.3-117.8 -88.4 152.3 25.3 -3.3 34.2 71 76 H Y - 0 0 46 187,-0.1 2,-2.0 -2,-0.1 -1,-0.1 -0.813 28.6-147.4 -84.1 107.3 23.4 -0.5 35.8 72 77 H E >> - 0 0 16 -2,-0.9 4,-2.3 -5,-0.1 3,-1.9 -0.507 17.2-154.6 -85.3 78.5 25.2 2.5 34.3 73 77AH R T 34 S+ 0 0 182 -2,-2.0 4,-0.1 1,-0.3 -3,-0.0 -0.236 73.8 10.9 -57.6 139.5 24.9 4.9 37.2 74 78 H N T 34 S+ 0 0 136 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.467 129.8 57.2 69.4 6.5 25.0 8.6 36.4 75 79 H I T <4 S+ 0 0 59 -3,-1.9 -2,-0.2 1,-0.2 -1,-0.1 0.618 90.6 58.3-128.8 -64.7 24.7 7.8 32.6 76 80 H E < - 0 0 0 -4,-2.3 2,-0.4 -14,-0.0 -12,-0.2 -0.346 64.8-148.1 -74.2 155.6 21.7 5.7 31.7 77 81 H K E -N 63 0C 66 -14,-2.9 -14,-3.3 -3,-0.1 2,-0.5 -0.991 6.3-151.7-122.2 134.5 18.2 6.9 32.4 78 82 H I E -N 62 0C 11 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.918 17.6-172.1-110.1 127.9 15.4 4.4 33.2 79 83 H S E -N 61 0C 15 -18,-3.2 -18,-2.6 -2,-0.5 2,-0.2 -0.906 17.9-134.1-126.7 149.5 11.8 5.4 32.3 80 84 H M E -N 60 0C 60 -2,-0.3 26,-2.5 -20,-0.2 2,-0.4 -0.639 30.0-112.0 -95.3 155.9 8.3 4.0 32.8 81 85 H L E -O 105 0C 6 -22,-0.5 24,-0.3 -25,-0.4 3,-0.1 -0.745 23.6-176.0 -94.3 135.6 5.7 3.7 30.1 82 86 H E E S- 0 0 81 22,-3.4 2,-0.3 -2,-0.4 23,-0.2 0.819 74.1 -6.7 -88.2 -43.0 2.6 5.8 30.0 83 87 H K E -O 104 0C 95 21,-1.4 21,-2.8 -27,-0.1 2,-0.4 -0.967 54.4-145.3-160.1 139.0 1.1 4.2 26.9 84 88 H I E -O 103 0C 18 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.865 15.1-167.2-100.6 137.7 1.9 1.6 24.2 85 89 H Y E -O 102 0C 32 17,-2.9 17,-2.6 -2,-0.4 2,-0.4 -0.987 2.9-168.4-126.4 121.6 0.5 2.1 20.6 86 90 H I E -O 101 0C 49 -2,-0.4 15,-0.2 15,-0.2 13,-0.1 -0.862 38.2 -95.8-108.3 141.2 0.7 -0.7 18.1 87 91 H H > - 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