==== 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 01-FEB-01 1H8D . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.SKORDALAKES,G.G.DODSON,D.S.GREEN,J.J.DEADMAN . 288 5 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 60.8 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 . 78 27.1 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 . 1 0.3 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.5 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 . 5 4 1 3 3 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 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 0.000 360.0 360.0 360.0 124.4 4.5 -8.6 19.0 2 17 H V B +A 193 0A 13 191,-2.7 191,-1.4 1,-0.2 143,-0.1 -0.800 360.0 0.8 -95.9 132.1 2.4 -11.2 20.8 3 18 H E S S+ 0 0 123 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.778 101.8 120.0 64.2 32.5 -0.9 -10.2 22.3 4 19 H G - 0 0 29 -3,-0.4 2,-0.3 189,-0.1 153,-0.2 -0.130 55.6-119.1-102.9-158.7 -0.8 -6.6 21.1 5 20 H S E -B 156 0B 62 151,-2.1 151,-2.3 -2,-0.1 2,-0.1 -0.917 35.4 -77.7-142.1 162.7 -3.0 -4.7 18.8 6 21 H D E -B 155 0B 107 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.461 52.2-117.6 -61.1 137.0 -2.8 -2.8 15.4 7 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.379 25.1-115.5 -68.9 156.2 -1.1 0.6 15.8 8 23 H E > - 0 0 44 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.508 47.0 -80.8 -80.1 157.7 -3.1 3.7 14.9 9 24 H I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.410 117.3 5.3 -60.9 127.4 -1.9 5.8 11.9 10 25 H G T 3 S+ 0 0 12 -2,-0.2 263,-0.3 2,-0.1 -1,-0.3 0.582 91.5 128.3 73.9 15.7 1.0 8.0 13.0 11 26 H M S < S+ 0 0 9 -3,-2.0 -2,-0.1 1,-0.3 260,-0.1 0.787 82.4 21.5 -72.4 -28.1 1.1 6.4 16.5 12 27 H S > + 0 0 12 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.616 69.7 167.3-138.8 68.4 4.8 5.6 16.4 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.578 75.8 61.2 -71.2 -7.6 6.3 8.0 13.8 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.404 76.8 122.1 -90.3 -3.3 9.8 7.2 15.0 15 30 H Q E < -J 31 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.428 42.9-169.3 -64.6 134.4 9.4 3.5 14.1 16 31 H V E -JK 30 63C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.960 14.3-147.9-124.4 138.7 12.0 2.2 11.6 17 32 H M E -JK 29 62C 0 45,-2.7 45,-2.6 -2,-0.4 2,-0.6 -0.944 10.5-146.5 -99.8 126.0 12.0 -1.0 9.7 18 33 H L E -JK 28 61C 0 10,-2.7 9,-2.8 -2,-0.5 10,-1.1 -0.848 24.9-162.5 -88.4 118.5 15.5 -2.5 9.0 19 34 H F E -JK 26 60C 0 41,-3.1 41,-2.5 -2,-0.6 2,-0.4 -0.938 15.0-135.7-115.8 122.7 15.0 -4.2 5.6 20 35 H R E > -JK 25 59C 82 5,-2.8 5,-1.1 -2,-0.5 39,-0.2 -0.673 10.7-146.8 -75.6 129.6 17.3 -6.8 4.1 21 36 H K E 5S+J 24 0C 51 37,-2.1 3,-0.3 -2,-0.4 -1,-0.1 0.837 78.2 43.5 -66.8 -38.2 18.0 -6.1 0.4 22 36AH S T 5S+ 0 0 101 1,-0.6 -1,-0.3 36,-0.4 2,-0.2 -0.804 119.4 25.0-165.9 119.5 18.2 -9.8 -0.6 23 37 H P T 5S- 0 0 68 0, 0.0 2,-0.6 0, 0.0 -1,-0.6 0.573 103.7-126.7 -65.5 155.2 16.5 -11.8 0.3 24 38 H Q E 5 +J 21 0C 62 -3,-0.3 2,-0.3 -2,-0.2 231,-0.3 -0.619 57.4 128.1 -74.3 113.9 13.9 -9.1 0.8 25 39 H E E < -J 20 0C 71 -5,-1.1 -5,-2.8 -2,-0.6 2,-0.4 -0.988 65.5 -82.7-162.1 163.7 12.8 -9.5 4.4 26 40 H L E +J 19 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.615 38.8 177.8 -73.2 124.4 12.3 -7.9 7.7 27 41 H L E - 0 0 30 -9,-2.8 2,-0.3 1,-0.4 170,-0.2 0.852 54.0 -54.3 -92.2 -46.7 15.6 -7.8 9.6 28 42 H a E -J 18 0C 1 -10,-1.1 -10,-2.7 170,-0.1 -1,-0.4 -0.959 54.3 -87.2-178.1 173.2 14.7 -5.9 12.8 29 43 H G E +J 17 0C 2 170,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.469 40.4 168.3 -91.2 177.0 13.1 -2.8 14.2 30 44 H A E -J 16 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.911 22.6-121.7-174.4 176.2 14.8 0.5 14.9 31 45 H S E -JL 15 39C 0 8,-2.1 8,-2.6 -2,-0.3 2,-0.6 -0.986 15.4-120.1-141.8 151.9 13.9 4.0 15.8 32 46 H L E + L 0 38C 0 -18,-2.2 86,-2.3 -2,-0.3 6,-0.2 -0.797 29.9 167.4 -91.5 121.0 14.5 7.5 14.4 33 47 H I - 0 0 17 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.539 69.6 -9.7-111.9 -7.7 16.3 9.9 16.8 34 48 H S S S- 0 0 30 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.929 87.3 -78.8-166.9-174.6 17.1 12.7 14.4 35 49 H D S S+ 0 0 76 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.692 129.6 24.6 -74.7 -9.2 16.9 13.4 10.6 36 50 H R S S+ 0 0 65 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.468 108.7 76.2-131.4 0.9 20.1 11.5 10.1 37 51 H W E - M 0 104C 5 67,-0.2 -4,-2.3 -3,-0.2 -3,-1.1 -0.941 48.4-172.7-126.3 136.6 20.5 9.0 12.9 38 52 H V E -LM 32 103C 0 65,-2.3 65,-2.4 -2,-0.4 2,-0.4 -0.957 12.6-147.8-125.6 136.2 18.7 5.7 13.6 39 53 H L E +LM 31 102C 0 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.2 -0.822 28.7 146.9-107.5 138.3 19.0 3.6 16.8 40 54 H T E - M 0 101C 0 61,-2.5 61,-2.3 -2,-0.4 2,-0.4 -0.866 49.8 -74.0-153.5-178.5 18.8 -0.2 17.0 41 55 H A > - 0 0 0 -12,-0.4 3,-1.2 59,-0.3 4,-0.4 -0.779 33.7-133.8 -83.8 138.7 20.2 -3.3 18.8 42 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-1.9 0.879 103.4 61.9 -58.2 -36.6 23.7 -4.3 18.0 43 57 H H G 34 S+ 0 0 27 1,-0.3 -1,-0.2 2,-0.2 177,-0.0 0.668 91.8 66.0 -68.0 -18.5 22.7 -8.0 17.7 44 58 H a G <4 S+ 0 0 2 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.747 117.6 26.1 -66.0 -26.4 20.4 -7.1 14.8 45 59 H L T <4 S+ 0 0 1 -3,-1.9 9,-2.7 -4,-0.4 2,-0.4 0.734 130.5 31.0-106.8 -36.0 23.6 -6.2 12.8 46 60 H L E < +P 53 0D 36 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.962 55.7 142.4-135.3 114.5 26.4 -8.3 14.4 47 60AH Y E > > -P 52 0D 53 5,-2.7 5,-1.9 -2,-0.4 3,-1.6 -0.584 20.3-174.5-151.6 85.9 26.0 -11.7 16.0 48 60BH P G > 5S+ 0 0 42 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.744 76.5 70.2 -56.1 -35.5 28.9 -14.0 15.2 49 60CH P G 3 5S+ 0 0 61 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.857 113.1 31.9 -54.1 -30.8 27.5 -17.2 16.8 50 60DH W G < 5S- 0 0 197 -3,-1.6 3,-0.1 2,-0.1 0, 0.0 0.105 117.7-108.6-112.3 19.7 25.1 -17.3 13.9 51 60EH D T < 5 + 0 0 149 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.865 64.4 155.6 53.1 43.5 27.3 -15.7 11.3 52 60FH K E < +P 47 0D 58 -5,-1.9 -5,-2.7 2,-0.0 -1,-0.2 -0.850 1.0 144.6 -99.5 121.8 25.4 -12.5 11.3 53 60GH N E -P 46 0D 121 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.654 24.4-169.9-160.3 86.5 27.5 -9.6 10.1 54 60HH F - 0 0 34 -9,-2.7 2,-0.3 -2,-0.2 -9,-0.0 -0.607 5.3-157.5 -85.2 149.3 25.8 -6.9 8.0 55 60IH T > - 0 0 66 -2,-0.3 3,-1.6 1,-0.1 4,-0.3 -0.717 38.5 -96.2-112.7 166.6 27.5 -4.1 6.2 56 61 H E G > S+ 0 0 35 -2,-0.3 3,-1.3 1,-0.3 25,-0.4 0.894 121.0 54.8 -51.1 -43.5 25.9 -0.8 5.2 57 62 H N G 3 S+ 0 0 106 1,-0.2 -1,-0.3 25,-0.1 -36,-0.0 0.574 94.1 70.7 -74.8 -3.7 25.2 -2.0 1.7 58 63 H D G < S+ 0 0 62 -3,-1.6 -37,-2.1 -37,-0.1 -36,-0.4 0.589 101.5 34.4 -86.6 -13.5 23.2 -5.0 2.8 59 64 H L E < -K 20 0C 1 -3,-1.3 22,-0.5 -4,-0.3 2,-0.3 -0.912 58.8-145.8-140.0 170.8 20.2 -3.2 4.1 60 65 H L E -K 19 0C 1 -41,-2.5 -41,-3.1 -2,-0.3 2,-0.5 -0.908 19.4-130.3-131.2 154.3 17.8 -0.3 3.8 61 66 H V E -KN 18 79C 0 18,-2.4 18,-3.0 -2,-0.3 2,-0.5 -0.949 19.1-162.0-106.3 126.9 16.0 1.7 6.5 62 67 H R E -KN 17 78C 0 -45,-2.6 -45,-2.7 -2,-0.5 2,-0.3 -0.961 12.9-174.2-115.7 119.4 12.2 2.2 5.8 63 68 H I E +KN 16 77C 0 14,-3.0 14,-2.6 -2,-0.5 -47,-0.2 -0.854 57.9 29.8-118.5 145.0 10.6 5.0 7.8 64 69 H G S S+ 0 0 7 -49,-0.9 -1,-0.2 -2,-0.3 2,-0.1 0.590 83.8 153.8 86.3 15.9 7.0 6.2 8.2 65 70 H K + 0 0 12 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.364 27.0 160.7 -84.2 158.7 5.6 2.7 7.7 66 71 H H + 0 0 43 1,-0.3 88,-2.0 4,-0.1 -1,-0.1 0.467 65.6 64.4-132.3 -61.8 2.4 1.1 8.8 67 72 H S B S-Q 153 0E 18 86,-0.2 -1,-0.3 1,-0.1 86,-0.3 -0.398 74.1-142.3 -64.1 141.0 1.8 -2.0 6.6 68 73 H R S S+ 0 0 20 84,-2.5 -1,-0.1 83,-0.2 85,-0.1 0.961 90.7 18.8 -68.9 -54.5 4.5 -4.6 7.0 69 74 H T S S+ 0 0 33 83,-0.4 187,-2.6 186,-0.1 -1,-0.1 0.674 100.3 95.6 -96.1 -22.1 4.9 -5.9 3.5 70 75 H R S S- 0 0 36 82,-0.3 2,-0.8 185,-0.2 -4,-0.1 -0.437 74.5-121.7 -73.8 150.9 3.4 -3.1 1.2 71 76 H Y - 0 0 30 186,-0.2 2,-1.7 -2,-0.1 -1,-0.1 -0.833 29.5-148.2 -86.0 105.0 5.4 -0.4 -0.5 72 77 H E >> - 0 0 23 -2,-0.8 4,-2.4 -5,-0.1 3,-2.1 -0.560 15.1-153.9 -87.8 76.9 3.6 2.6 1.0 73 77AH R T 34 S+ 0 0 183 -2,-1.7 4,-0.1 1,-0.3 -3,-0.0 -0.220 73.7 9.3 -52.1 131.0 3.9 5.1 -1.8 74 78 H N T 34 S+ 0 0 133 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.469 129.7 56.8 76.3 4.6 3.8 8.8 -0.8 75 79 H I T <4 S+ 0 0 60 -3,-2.1 -2,-0.2 1,-0.2 -1,-0.1 0.598 91.7 59.2-129.7 -61.3 4.1 7.9 2.9 76 80 H E < - 0 0 0 -4,-2.4 2,-0.4 -14,-0.0 -2,-0.3 -0.354 65.1-150.6 -74.0 156.3 7.1 5.8 3.7 77 81 H K E -N 63 0C 70 -14,-2.6 -14,-3.0 -3,-0.1 2,-0.5 -0.995 5.7-148.6-127.1 129.9 10.7 7.0 3.0 78 82 H I E -N 62 0C 11 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.911 18.2-169.5-104.9 125.4 13.5 4.6 2.1 79 83 H S E -N 61 0C 15 -18,-3.0 -18,-2.4 -2,-0.5 2,-0.3 -0.887 15.9-135.4-123.0 144.7 17.0 5.5 3.2 80 84 H M - 0 0 71 -2,-0.3 26,-2.5 -20,-0.2 2,-0.5 -0.649 28.2-114.3 -95.6 150.5 20.5 4.2 2.5 81 85 H L E -O 105 0C 3 -22,-0.5 24,-0.3 -25,-0.4 3,-0.1 -0.790 23.7-176.3 -90.4 130.7 23.1 3.7 5.2 82 86 H E E S- 0 0 86 22,-3.1 2,-0.3 -2,-0.5 23,-0.2 0.876 73.0 -10.1 -85.6 -44.7 26.3 5.8 5.3 83 87 H K E -O 104 0C 99 21,-1.4 21,-2.7 -27,-0.1 2,-0.4 -0.989 54.4-141.6-159.5 144.1 27.8 4.1 8.3 84 88 H I E -O 103 0C 17 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.847 14.7-167.1-105.0 138.3 27.1 1.6 11.1 85 89 H Y E -O 102 0C 33 17,-2.9 17,-2.9 -2,-0.4 2,-0.3 -0.960 4.0-168.5-128.1 112.2 28.5 2.1 14.6 86 90 H I E -O 101 0C 50 -2,-0.4 15,-0.2 15,-0.2 13,-0.1 -0.776 38.2 -95.5 -99.7 141.5 28.3 -0.8 17.1 87 91 H H > - 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