==== 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 02-SEP-04 1W7G . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.REMICHE,E.SAUVAGE,R.HERMAN,P.CHARLIER . 286 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12957.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 60.5 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 26.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 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 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.8 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 0 1 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 0.000 360.0 360.0 360.0 128.7 4.4 -9.3 19.0 2 17 H V B +A 194 0A 10 192,-3.0 192,-1.4 1,-0.2 143,-0.1 -0.841 360.0 1.0-101.9 135.5 2.4 -11.9 20.9 3 18 H E S S+ 0 0 119 141,-0.5 -1,-0.2 -2,-0.4 189,-0.2 0.848 103.3 120.0 60.6 37.2 -1.0 -11.1 22.4 4 19 H G - 0 0 31 -3,-0.4 2,-0.3 154,-0.1 154,-0.2 -0.225 53.9-121.2-110.4-157.6 -0.9 -7.6 21.1 5 20 H S E -B 157 0B 44 152,-2.2 152,-2.7 -2,-0.1 2,-0.2 -0.923 35.4 -73.4-145.2 169.3 -3.1 -5.6 18.8 6 21 H D E -B 156 0B 97 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.448 51.1-123.2 -66.7 133.8 -3.0 -3.6 15.5 7 22 H A - 0 0 6 148,-3.0 2,-0.2 -2,-0.2 -1,-0.1 -0.406 24.9-114.9 -74.1 154.4 -1.3 -0.3 15.9 8 23 H E > - 0 0 57 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.516 46.1 -79.2 -85.2 159.8 -3.2 2.9 14.9 9 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.406 117.8 3.2 -61.9 128.3 -2.1 5.0 12.0 10 25 H G T 3 S+ 0 0 11 -2,-0.1 261,-0.3 55,-0.1 -1,-0.3 0.609 91.3 129.3 71.7 13.9 0.8 7.1 13.1 11 26 H M S < S+ 0 0 6 -3,-2.1 -2,-0.1 1,-0.3 258,-0.1 0.802 83.4 22.1 -69.3 -30.8 0.8 5.6 16.6 12 27 H S > + 0 0 14 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.561 70.0 167.3-137.8 68.9 4.6 4.9 16.5 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.560 76.6 60.6 -62.3 -9.5 6.0 7.3 13.9 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.441 76.6 121.4 -95.9 -2.7 9.6 6.5 15.1 15 30 H Q E < -J 31 0C 3 -3,-2.2 49,-0.9 16,-0.2 2,-0.4 -0.408 43.8-168.9 -64.6 132.8 9.2 2.8 14.3 16 31 H V E -JK 30 63C 0 14,-2.3 14,-1.3 47,-0.2 2,-0.5 -0.961 14.5-147.3-126.3 141.7 11.8 1.6 11.8 17 32 H M E -JK 29 62C 0 45,-2.6 45,-2.6 -2,-0.4 2,-0.7 -0.944 10.1-147.1-108.2 124.4 11.9 -1.7 9.9 18 33 H L E -JK 28 61C 0 10,-2.8 9,-2.5 -2,-0.5 10,-1.3 -0.842 24.8-164.7 -89.4 119.1 15.4 -3.1 9.2 19 34 H F E -JK 26 60C 0 41,-2.8 41,-2.1 -2,-0.7 2,-0.3 -0.925 15.2-134.6-115.0 129.6 15.0 -4.8 5.8 20 35 H R E > -JK 25 59C 82 5,-2.8 5,-1.0 -2,-0.5 39,-0.2 -0.642 11.0-144.1 -80.8 135.6 17.4 -7.2 4.2 21 36 H K T 5S+ 0 0 68 37,-2.4 3,-0.2 -2,-0.3 -1,-0.1 0.926 78.7 46.8 -65.8 -49.2 18.2 -6.6 0.6 22 36AH S T 5S+ 0 0 102 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.905 118.6 23.0-153.1 120.3 18.4 -10.2 -0.6 23 37 H P T 5S- 0 0 71 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.513 103.4-124.3 -70.7 148.8 16.5 -12.2 0.1 24 38 H Q T 5 + 0 0 54 -3,-0.2 232,-0.5 -2,-0.1 2,-0.3 -0.485 59.7 125.7 -65.0 109.2 14.0 -9.5 0.7 25 39 H E E < -J 20 0C 78 -5,-1.0 -5,-2.8 -2,-0.6 2,-0.3 -0.991 64.7 -90.9-161.1 161.3 12.8 -10.0 4.3 26 40 H L E +J 19 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.597 37.1 172.4 -76.9 135.5 12.3 -8.3 7.6 27 41 H L E - 0 0 18 -9,-2.5 2,-0.3 1,-0.4 171,-0.2 0.661 56.5 -28.1-116.1 -24.0 15.3 -8.8 9.8 28 42 H a E -J 18 0C 2 -10,-1.3 -10,-2.8 171,-0.1 -1,-0.4 -0.989 54.7-101.4-176.8 171.4 14.6 -6.5 12.8 29 43 H G E +J 17 0C 2 171,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.538 37.6 166.4-100.4 172.8 12.9 -3.5 14.3 30 44 H A E -J 16 0C 0 -14,-1.3 -14,-2.3 -2,-0.2 2,-0.3 -0.933 24.1-119.7-169.2-179.4 14.6 -0.2 15.1 31 45 H S E -JL 15 39C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.993 14.1-123.9-143.0 150.2 13.8 3.4 16.0 32 46 H L E + L 0 38C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.812 29.5 166.5 -94.4 118.4 14.3 6.9 14.6 33 47 H I - 0 0 22 4,-2.0 2,-0.3 -2,-0.6 5,-0.2 0.495 69.1 -5.6-108.2 -7.1 16.0 9.2 17.0 34 48 H S S S- 0 0 32 3,-1.1 -1,-0.2 85,-0.1 75,-0.1 -0.946 88.0 -79.3-167.2 179.4 16.9 12.0 14.5 35 49 H D S S+ 0 0 71 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.638 128.9 21.4 -70.6 -9.0 16.7 12.8 10.8 36 50 H R S S+ 0 0 61 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.427 108.6 80.1-135.6 -0.7 19.9 10.7 10.2 37 51 H W E - M 0 104C 11 67,-0.2 -4,-2.0 -3,-0.1 -3,-1.1 -0.937 47.7-172.8-119.7 135.9 20.3 8.3 13.2 38 52 H V E -LM 32 103C 0 65,-2.4 65,-2.3 -2,-0.4 2,-0.4 -0.976 12.0-149.9-124.0 133.5 18.5 5.0 13.8 39 53 H L E +LM 31 102C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.831 28.6 145.6-105.2 139.8 18.9 3.0 17.0 40 54 H T E - M 0 101C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.3 -0.861 50.0 -71.4-154.0-173.9 18.6 -0.8 17.2 41 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.2 4,-0.5 -0.725 33.2-134.5 -90.4 141.6 19.9 -3.9 19.0 42 56 H A G >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.3 3,-1.6 0.857 104.1 63.8 -62.4 -34.5 23.5 -4.9 18.3 43 57 H H G 34 S+ 0 0 21 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.670 90.8 66.9 -66.2 -14.4 22.4 -8.6 17.9 44 58 H a G <4 S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.784 117.1 24.6 -72.9 -27.0 20.3 -7.5 14.9 45 59 H L T <4 S+ 0 0 2 -3,-1.6 9,-1.7 -4,-0.5 2,-0.4 0.738 129.8 34.8-106.9 -33.5 23.6 -6.8 13.1 46 60 H L E < +P 53 0D 37 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.945 54.4 138.0-134.6 115.4 26.2 -8.9 14.8 47 60AH Y E > > -P 52 0D 62 5,-2.9 5,-1.8 -2,-0.4 3,-1.8 -0.557 21.3-174.4-153.9 82.4 25.7 -12.4 16.2 48 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.785 77.9 71.2 -47.3 -39.5 28.6 -14.8 15.5 49 60CH P G 3 5S+ 0 0 64 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.820 111.3 31.8 -51.5 -32.0 26.9 -17.9 17.0 50 60DH W G < 5S- 0 0 175 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.108 119.0-105.4-112.6 18.9 24.5 -17.9 14.1 51 60EH D T < 5 + 0 0 155 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.859 68.5 152.0 60.2 38.6 26.9 -16.5 11.5 52 60FH K E < +P 47 0D 53 -5,-1.8 -5,-2.9 1,-0.1 -1,-0.2 -0.898 4.9 139.6-104.5 121.0 25.2 -13.1 11.5 53 60GH N E -P 46 0D 118 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.373 28.3-171.9-157.8 66.9 27.4 -10.2 10.6 54 60HH F - 0 0 29 -9,-1.7 2,-0.3 -10,-0.1 -2,-0.0 -0.276 7.9-150.6 -66.0 147.7 25.5 -7.8 8.4 55 60IH T >> - 0 0 65 1,-0.0 3,-2.4 28,-0.0 4,-0.6 -0.767 33.5 -96.6-115.3 163.4 27.3 -4.9 6.7 56 61 H E G >4 S+ 0 0 57 1,-0.3 3,-0.7 -2,-0.3 25,-0.5 0.817 122.6 53.8 -47.5 -38.1 26.0 -1.4 5.8 57 62 H N G 34 S+ 0 0 119 1,-0.2 -1,-0.3 23,-0.1 -36,-0.0 0.549 97.5 65.8 -78.2 -7.4 25.4 -2.6 2.2 58 63 H D G <4 S+ 0 0 65 -3,-2.4 -37,-2.4 -37,-0.1 -36,-0.4 0.683 100.7 50.6 -86.9 -18.9 23.3 -5.6 3.2 59 64 H L E << -K 20 0C 1 -3,-0.7 22,-0.5 -4,-0.6 2,-0.3 -0.702 56.5-157.5-121.6 171.4 20.4 -3.7 4.6 60 65 H L E -K 19 0C 4 -41,-2.1 -41,-2.8 -2,-0.2 2,-0.5 -0.927 19.4-132.0-138.3 155.9 17.9 -0.9 4.1 61 66 H V E -KN 18 79C 0 18,-2.5 18,-3.5 -2,-0.3 2,-0.6 -0.974 16.6-164.6-115.6 126.3 15.9 1.2 6.6 62 67 H R E -KN 17 78C 0 -45,-2.6 -45,-2.6 -2,-0.5 2,-0.3 -0.958 12.4-174.7-115.2 118.1 12.1 1.6 6.0 63 68 H I E +KN 16 77C 0 14,-2.9 14,-2.6 -2,-0.6 -47,-0.2 -0.845 57.5 29.6-116.4 147.7 10.5 4.3 7.9 64 69 H G S S+ 0 0 6 -49,-0.9 -1,-0.2 -2,-0.3 2,-0.1 0.631 82.5 152.1 83.8 16.4 6.9 5.4 8.3 65 70 H K + 0 0 13 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.380 26.8 161.2 -83.9 159.0 5.4 1.9 7.7 66 71 H H + 0 0 39 1,-0.3 89,-2.1 4,-0.1 -1,-0.1 0.430 66.3 67.9-134.8 -56.5 2.2 0.3 8.9 67 72 H S B S-Q 154 0E 12 87,-0.2 -1,-0.3 1,-0.1 87,-0.3 -0.467 71.8-147.5 -70.5 143.8 1.8 -2.6 6.6 68 73 H R S S+ 0 0 23 85,-2.3 -1,-0.1 -2,-0.1 86,-0.1 0.944 88.8 20.8 -77.5 -50.0 4.4 -5.3 7.1 69 74 H T S S+ 0 0 25 84,-0.4 188,-2.5 187,-0.1 -1,-0.1 0.771 103.0 88.4 -93.4 -31.5 4.7 -6.7 3.5 70 75 H R S S- 0 0 133 83,-0.3 2,-0.9 186,-0.2 -4,-0.1 -0.286 76.4-119.6 -74.3 155.2 3.4 -3.9 1.2 71 76 H Y - 0 0 39 187,-0.1 2,-2.0 1,-0.1 -1,-0.1 -0.852 24.7-151.2 -92.4 107.3 5.4 -1.1 -0.3 72 77 H E >> - 0 0 33 -2,-0.9 4,-2.6 1,-0.2 3,-2.1 -0.479 17.4-167.0 -84.5 71.0 3.5 1.9 1.2 73 77AH R T 34 S+ 0 0 172 -2,-2.0 -1,-0.2 1,-0.3 2,-0.1 0.733 72.5 26.2 -19.6 -93.1 4.3 4.3 -1.7 74 78 H N T 34 S+ 0 0 159 1,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.174 129.1 44.1 -72.5 21.5 3.5 7.9 -0.8 75 79 H I T <4 S+ 0 0 38 -3,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.661 95.9 62.0-129.9 -55.1 4.0 7.2 2.9 76 80 H E < - 0 0 6 -4,-2.6 2,-0.4 -14,-0.0 -12,-0.2 -0.353 63.6-147.7 -77.1 160.3 7.1 5.2 3.8 77 81 H K E -N 63 0C 63 -14,-2.6 -14,-2.9 -3,-0.1 2,-0.5 -0.997 4.3-148.8-130.0 127.9 10.6 6.3 3.1 78 82 H I E -N 62 0C 14 -2,-0.4 2,-0.4 -16,-0.2 -16,-0.2 -0.856 18.8-169.3-100.5 126.6 13.4 3.8 2.3 79 83 H S E -N 61 0C 13 -18,-3.5 -18,-2.5 -2,-0.5 2,-0.2 -0.900 15.6-135.1-119.9 146.1 16.9 4.9 3.4 80 84 H M - 0 0 76 -2,-0.4 26,-2.3 -20,-0.2 2,-0.4 -0.651 27.9-114.3 -94.6 152.7 20.4 3.6 2.7 81 85 H L E -O 105 0C 13 -25,-0.5 24,-0.2 -22,-0.5 3,-0.1 -0.737 24.3-176.8 -93.2 133.7 23.0 3.1 5.5 82 86 H E E S- 0 0 81 22,-3.4 2,-0.3 -2,-0.4 23,-0.2 0.871 72.1 -8.6 -90.1 -45.9 26.2 5.1 5.6 83 87 H K E -O 104 0C 89 21,-1.2 21,-2.7 -27,-0.1 2,-0.4 -0.992 55.9-143.3-156.5 146.8 27.8 3.5 8.7 84 88 H I E -O 103 0C 13 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.916 13.5-165.4-111.6 136.4 27.0 1.0 11.4 85 89 H Y E -O 102 0C 32 17,-3.1 17,-2.7 -2,-0.4 2,-0.4 -0.964 3.3-169.2-126.8 115.2 28.3 1.5 15.0 86 90 H I E -O 101 0C 47 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.813 38.6 -95.9-102.0 142.2 28.1 -1.4 17.4 87 91 H H > - 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