==== 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 04-JUL-05 2BVR . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.NEUMANN,H.-D.JUNKER,O.KEIL,K.BURKERT,H.OTTLEBEN,J.GAMER,R. . 288 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13376.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 59.7 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 . 75 26.0 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 . 2 0.7 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.4 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 1 3 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 0.000 360.0 360.0 360.0 127.9 24.4 -8.4 16.5 2 17 H V B +A 192 0A 5 190,-3.0 190,-1.5 1,-0.2 143,-0.1 -0.828 360.0 0.8-100.5 134.4 26.4 -10.9 14.6 3 18 H E S S+ 0 0 123 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.794 102.7 121.7 62.3 31.3 29.8 -10.0 13.2 4 19 H G - 0 0 30 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.155 53.4-123.3-103.5-158.4 29.6 -6.5 14.5 5 20 H S E -B 155 0B 57 150,-2.0 150,-2.3 -2,-0.1 2,-0.1 -0.933 35.0 -74.1-145.8 167.0 31.9 -4.5 16.9 6 21 H D E -B 154 0B 107 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.410 52.0-122.7 -63.8 135.6 31.7 -2.6 20.2 7 22 H A - 0 0 6 146,-2.8 2,-0.2 59,-0.1 -1,-0.1 -0.409 24.6-113.5 -75.7 156.9 30.0 0.7 19.7 8 23 H E > - 0 0 42 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.535 46.7 -81.0 -85.0 159.3 31.9 3.9 20.7 9 24 H I T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.421 117.3 5.2 -62.3 131.0 30.6 5.9 23.7 10 25 H G T 3 S+ 0 0 12 -2,-0.1 263,-0.3 2,-0.1 -1,-0.3 0.592 91.4 127.8 70.7 12.6 27.8 8.1 22.6 11 26 H M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 260,-0.1 0.795 83.2 22.0 -70.2 -29.6 27.8 6.6 19.1 12 27 H S S > S+ 0 0 12 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.568 70.5 166.9-137.9 69.1 24.0 5.8 19.1 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.571 75.4 61.2 -64.6 -9.2 22.5 8.2 21.7 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.423 77.1 122.4 -93.8 -2.2 19.0 7.4 20.5 15 30 H Q E < -J 31 0C 2 -3,-2.2 49,-0.9 16,-0.2 2,-0.4 -0.396 42.8-169.5 -64.1 133.3 19.5 3.7 21.4 16 31 H V E -JK 30 63C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.968 14.6-147.1-127.7 141.7 16.9 2.4 23.9 17 32 H M E -JK 29 62C 0 45,-2.5 45,-2.5 -2,-0.4 2,-0.7 -0.935 10.4-146.2-106.9 125.2 16.7 -0.9 25.8 18 33 H L E -JK 28 61C 2 10,-2.9 9,-2.8 -2,-0.5 10,-1.2 -0.851 25.1-164.6 -90.1 118.0 13.3 -2.3 26.5 19 34 H F E -JK 26 60C 0 41,-3.1 41,-2.1 -2,-0.7 2,-0.3 -0.920 15.8-134.4-113.8 127.7 13.7 -4.0 29.8 20 35 H R E > -JK 25 59C 83 5,-2.8 5,-0.9 -2,-0.5 39,-0.2 -0.620 10.5-147.9 -79.0 132.5 11.3 -6.5 31.4 21 36 H K T 5S+ 0 0 56 37,-2.4 3,-0.3 -2,-0.3 -1,-0.1 0.954 78.2 46.5 -64.8 -53.5 10.6 -5.8 35.0 22 37 H S T 5S+ 0 0 101 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.925 122.1 21.0-146.7 117.2 10.1 -9.4 36.2 23 37AH P T 5S- 0 0 75 0, 0.0 2,-0.5 0, 0.0 -1,-0.4 0.522 103.1-127.4 -74.2 148.3 12.1 -11.4 35.4 24 38 H Q T 5 + 0 0 85 -3,-0.3 230,-0.3 -2,-0.1 229,-0.3 -0.489 56.9 125.0 -65.5 114.9 14.6 -8.7 34.8 25 39 H E E < -J 20 0C 72 -5,-0.9 -5,-2.8 -2,-0.5 2,-0.4 -0.986 65.4 -79.3-164.9 165.0 15.9 -9.2 31.2 26 40 H L E +J 19 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.580 39.5 173.1 -73.8 128.0 16.4 -7.7 27.8 27 41 H L E - 0 0 25 -9,-2.8 2,-0.3 1,-0.4 169,-0.2 0.802 55.7 -47.6-102.5 -41.2 13.2 -7.7 25.8 28 42 H a E -J 18 0C 3 -10,-1.2 -10,-2.9 169,-0.1 -1,-0.4 -0.976 52.9 -90.6-176.4 177.0 14.2 -5.7 22.7 29 43 H G E +J 17 0C 2 169,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.513 39.7 167.4 -99.3 172.5 15.8 -2.6 21.3 30 44 H A E -J 16 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.934 23.7-120.2-169.4 178.7 14.0 0.6 20.5 31 45 H S E -JL 15 39C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.983 14.9-122.2-141.4 151.3 14.9 4.2 19.7 32 46 H L E + L 0 38C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.805 29.9 167.3 -92.7 120.5 14.3 7.7 21.1 33 47 H I - 0 0 24 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.494 69.0 -8.4-111.2 -5.6 12.5 10.0 18.7 34 48 H S S S- 0 0 33 3,-1.1 -1,-0.3 85,-0.1 3,-0.3 -0.942 87.6 -78.6-170.7 177.6 11.7 12.9 21.1 35 49 H D S S+ 0 0 77 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.666 129.6 22.9 -66.6 -14.5 11.9 13.6 24.8 36 50 H R S S+ 0 0 65 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.393 109.0 79.6-131.7 2.5 8.7 11.6 25.4 37 51 H W E - M 0 104C 18 -3,-0.3 -4,-2.3 67,-0.2 -3,-1.1 -0.956 47.5-173.7-123.7 134.5 8.4 9.1 22.5 38 52 H V E -LM 32 103C 0 65,-2.4 65,-2.4 -2,-0.4 2,-0.4 -0.969 12.7-149.3-123.2 135.5 10.1 5.8 21.8 39 53 H L E +LM 31 102C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.849 28.9 145.6-106.5 138.0 9.8 3.8 18.6 40 54 H T E - M 0 101C 0 61,-2.5 61,-2.3 -2,-0.4 2,-0.3 -0.860 49.7 -72.8-153.1-174.4 10.1 0.0 18.5 41 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.3 4,-0.5 -0.732 32.7-133.3 -91.4 140.8 8.7 -3.1 16.6 42 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.3 3,-1.9 0.882 104.4 62.9 -58.8 -38.4 5.2 -4.2 17.3 43 57 H H G 34 S+ 0 0 21 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.677 91.0 67.2 -64.3 -15.4 6.3 -7.8 17.7 44 58 H a G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.766 117.2 24.3 -71.9 -25.4 8.4 -6.8 20.7 45 59 H L T <4 S+ 0 0 2 -3,-1.9 9,-2.1 -4,-0.5 2,-0.4 0.708 130.1 34.1-109.8 -30.0 5.2 -6.0 22.6 46 60 H L E < +P 53 0D 28 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.947 53.8 137.1-138.3 115.2 2.6 -8.2 20.9 47 60AH Y E > > -P 52 0D 59 5,-3.0 3,-1.9 -2,-0.4 5,-1.8 -0.557 22.6-173.2-155.1 82.3 3.0 -11.6 19.3 48 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.779 79.7 68.3 -47.2 -39.2 0.1 -14.0 20.2 49 60CH P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.824 110.8 36.5 -55.4 -28.3 1.7 -17.1 18.7 50 60DH W G < 5S- 0 0 185 -3,-1.9 3,-0.1 2,-0.1 0, 0.0 0.143 118.2-110.2-107.9 15.6 4.2 -16.9 21.5 51 60EH D T < 5 + 0 0 154 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.856 68.1 150.5 57.7 37.3 1.8 -15.8 24.1 52 60FH K E < +P 47 0D 47 -5,-1.8 -5,-3.0 2,-0.0 -1,-0.2 -0.903 4.4 139.1-105.5 122.0 3.5 -12.3 24.2 53 60GH N E -P 46 0D 117 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.465 28.8-169.4-160.6 76.9 1.3 -9.4 25.0 54 60HH F - 0 0 27 -9,-2.1 2,-0.2 -10,-0.1 -2,-0.0 -0.387 5.5-153.0 -74.6 148.7 3.1 -6.9 27.3 55 60IH T >> - 0 0 58 -2,-0.1 3,-2.1 1,-0.0 4,-0.6 -0.713 36.4 -92.9-114.1 167.6 1.3 -4.0 29.0 56 61 H E G >4 S+ 0 0 34 1,-0.3 3,-1.0 -2,-0.2 25,-0.5 0.874 123.4 51.4 -46.5 -48.3 2.7 -0.6 30.1 57 62 H N G 34 S+ 0 0 100 1,-0.2 -1,-0.3 23,-0.1 -36,-0.0 0.512 96.4 70.0 -72.6 -5.2 3.5 -1.8 33.7 58 63 H D G <4 S+ 0 0 67 -3,-2.1 -37,-2.4 -37,-0.1 -36,-0.4 0.714 102.1 36.9 -84.8 -20.9 5.4 -4.9 32.5 59 64 H L E << -K 20 0C 3 -3,-1.0 22,-0.5 -4,-0.6 2,-0.3 -0.752 57.1-153.6-130.0 175.5 8.4 -3.0 31.1 60 65 H L E -K 19 0C 3 -41,-2.1 -41,-3.1 -2,-0.2 2,-0.5 -0.953 19.9-129.1-141.3 155.1 10.8 -0.1 31.5 61 66 H V E -KN 18 79C 0 18,-2.5 18,-2.9 -2,-0.3 2,-0.5 -0.941 16.3-161.0-111.8 131.0 12.9 1.8 29.0 62 67 H R E -KN 17 78C 0 -45,-2.5 -45,-2.5 -2,-0.5 2,-0.3 -0.962 13.5-172.4-114.4 120.1 16.6 2.3 29.7 63 68 H I E +KN 16 77C 0 14,-3.0 14,-2.6 -2,-0.5 -47,-0.2 -0.856 58.6 28.7-116.7 146.9 18.2 5.2 27.8 64 69 H G S S+ 0 0 8 -49,-0.9 -1,-0.2 -2,-0.3 2,-0.1 0.624 82.6 152.1 83.9 16.1 21.8 6.3 27.4 65 70 H K + 0 0 12 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.390 26.2 161.0 -84.1 157.3 23.2 2.8 27.9 66 71 H H + 0 0 42 1,-0.3 87,-2.2 4,-0.1 -1,-0.2 0.450 66.0 67.0-131.6 -60.1 26.4 1.3 26.7 67 72 H S B S-Q 152 0E 20 85,-0.2 -1,-0.3 1,-0.1 85,-0.3 -0.445 73.3-145.0 -67.4 139.6 27.0 -1.7 29.0 68 73 H R S S+ 0 0 33 83,-2.5 -1,-0.1 82,-0.1 84,-0.1 0.965 88.9 18.8 -71.1 -54.4 24.3 -4.5 28.5 69 74 H T S S+ 0 0 39 82,-0.4 186,-2.6 185,-0.1 2,-0.1 0.690 102.2 92.0 -94.9 -22.0 23.9 -5.8 32.1 70 75 H R S S- 0 0 29 184,-0.2 2,-1.0 1,-0.1 -4,-0.1 -0.425 76.0-120.6 -79.7 149.8 25.4 -3.1 34.3 71 76 H Y - 0 0 37 185,-0.2 2,-1.9 -2,-0.1 -1,-0.1 -0.806 28.3-145.4 -86.6 108.3 23.3 -0.3 35.9 72 77 H E >> - 0 0 29 -2,-1.0 4,-2.4 -5,-0.2 3,-2.0 -0.510 17.1-152.7 -83.2 78.1 25.2 2.7 34.5 73 77AH R T 34 S+ 0 0 181 -2,-1.9 4,-0.1 1,-0.3 -3,-0.0 -0.164 74.5 9.0 -51.6 132.6 24.9 5.1 37.4 74 78 H N T 34 S+ 0 0 134 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.485 129.7 58.3 72.8 4.2 24.9 8.8 36.5 75 79 H I T <4 S+ 0 0 61 -3,-2.0 -2,-0.2 1,-0.2 39,-0.1 0.649 90.3 56.2-126.0 -62.0 24.7 8.0 32.8 76 80 H E < - 0 0 0 -4,-2.4 2,-0.4 -14,-0.0 -2,-0.2 -0.394 65.2-149.7 -77.4 157.2 21.6 5.9 31.9 77 81 H K E -N 63 0C 75 -14,-2.6 -14,-3.0 -2,-0.1 2,-0.5 -0.995 4.7-147.9-128.6 133.0 18.1 7.1 32.6 78 82 H I E -N 62 0C 10 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.890 17.0-171.0-105.7 128.6 15.2 4.7 33.3 79 83 H S E -N 61 0C 15 -18,-2.9 -18,-2.5 -2,-0.5 2,-0.2 -0.901 16.4-134.9-121.6 148.4 11.7 5.7 32.3 80 84 H M - 0 0 73 -2,-0.3 26,-2.3 -20,-0.2 2,-0.4 -0.652 29.4-112.2 -95.0 155.2 8.2 4.2 32.9 81 85 H L E -O 105 0C 4 -22,-0.5 24,-0.2 -25,-0.5 3,-0.1 -0.737 23.7-174.9 -94.0 135.5 5.7 3.9 30.1 82 86 H E E S- 0 0 83 22,-3.3 2,-0.3 -2,-0.4 23,-0.2 0.857 72.7 -9.6 -89.8 -44.3 2.5 5.9 30.1 83 87 H K E -O 104 0C 95 21,-1.4 21,-2.7 -27,-0.1 2,-0.4 -0.990 54.9-141.5-159.2 147.2 0.9 4.2 27.0 84 88 H I E -O 103 0C 17 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.895 13.8-166.3-109.9 138.4 1.7 1.8 24.2 85 89 H Y E -O 102 0C 34 17,-3.0 17,-2.8 -2,-0.4 2,-0.4 -0.965 4.2-169.9-128.8 113.6 0.4 2.3 20.7 86 90 H I E -O 101 0C 52 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.827 38.7 -96.0-102.7 140.7 0.6 -0.6 18.2 87 91 H H > - 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