==== 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 08-FEB-01 1H8I . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.SKORDALAKES,G.G.DODSON,D.S.GREEN,J.J.DEADMAN . 290 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12954.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 59.3 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 . 77 26.6 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.0 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 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 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 118.9 23.9 -8.9 16.4 2 17 H V B +A 195 0A 12 193,-2.4 193,-1.3 1,-0.2 143,-0.1 -0.748 360.0 1.0 -92.0 135.7 26.0 -11.6 14.7 3 18 H E S S+ 0 0 124 141,-0.5 -1,-0.2 -2,-0.4 190,-0.2 0.822 101.3 119.5 57.9 36.0 29.4 -10.6 13.3 4 19 H G - 0 0 23 -3,-0.4 2,-0.3 155,-0.1 155,-0.2 -0.215 56.7-115.8-100.9-148.8 29.2 -7.0 14.4 5 20 H S E -B 158 0B 65 153,-2.1 153,-2.8 -2,-0.1 2,-0.2 -0.890 34.5 -79.3-145.3 163.3 31.5 -5.0 16.8 6 21 H D E -B 157 0B 104 -2,-0.3 151,-0.2 151,-0.2 150,-0.1 -0.480 52.8-117.0 -65.4 134.1 31.3 -3.2 20.1 7 22 H A - 0 0 6 149,-3.2 2,-0.2 -2,-0.2 -1,-0.1 -0.353 25.6-114.9 -60.8 155.9 29.6 0.2 19.8 8 23 H E > - 0 0 57 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.508 46.8 -82.4 -80.4 159.9 31.7 3.3 20.6 9 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.369 117.2 6.4 -64.7 126.9 30.5 5.3 23.6 10 25 H G T 3 S+ 0 0 12 2,-0.1 265,-0.3 104,-0.1 -1,-0.3 0.603 92.2 127.5 75.9 15.0 27.7 7.7 22.5 11 26 H M S < S+ 0 0 7 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.777 81.7 21.8 -71.6 -33.7 27.6 6.1 19.1 12 27 H S > + 0 0 12 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.554 69.1 167.6-136.6 73.2 23.9 5.4 19.1 13 28 H P T 3 S+ 0 0 1 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.604 75.8 61.4 -71.7 -10.4 22.3 7.7 21.6 14 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.3 103,-0.1 104,-0.1 0.459 77.3 122.6 -88.0 -1.2 18.8 7.0 20.4 15 30 H Q E < -J 31 0C 3 -3,-2.3 49,-1.0 16,-0.2 2,-0.4 -0.311 41.6-171.7 -68.5 132.4 19.3 3.3 21.4 16 31 H V E -JK 30 63C 0 14,-2.3 14,-1.4 47,-0.2 2,-0.5 -0.956 15.5-148.0-126.8 137.3 16.6 2.0 23.8 17 32 H M E -JK 29 62C 0 45,-2.3 45,-2.8 -2,-0.4 2,-0.6 -0.971 10.1-147.3 -99.0 129.2 16.5 -1.3 25.7 18 33 H L E -JK 28 61C 0 10,-2.9 9,-3.2 -2,-0.5 10,-1.3 -0.870 25.2-165.1 -91.5 124.2 13.0 -2.6 26.4 19 34 H F E -JK 26 60C 0 41,-2.9 41,-2.6 -2,-0.6 2,-0.3 -0.952 17.2-133.6-123.5 128.3 13.4 -4.4 29.7 20 35 H R E > -JK 25 59C 77 5,-3.3 5,-1.3 -2,-0.5 39,-0.2 -0.589 10.3-148.7 -78.6 137.0 11.0 -6.9 31.3 21 36 H K T 5S+ 0 0 47 37,-2.0 3,-0.2 -2,-0.3 -1,-0.1 0.912 77.7 47.8 -72.7 -40.9 10.4 -6.2 35.0 22 36AH S T 5S+ 0 0 102 36,-0.4 -1,-0.3 1,-0.4 2,-0.2 -0.904 119.2 22.7-157.9 119.2 9.8 -9.8 36.0 23 37 H P T 5S- 0 0 71 0, 0.0 2,-0.7 0, 0.0 -1,-0.4 0.598 105.7-123.7 -65.1 156.6 11.6 -11.9 35.2 24 38 H Q T 5 + 0 0 58 -2,-0.2 234,-0.3 -3,-0.2 2,-0.3 -0.595 59.2 127.2 -75.4 111.2 14.2 -9.2 34.7 25 39 H E E < -J 20 0C 76 -5,-1.3 -5,-3.3 -2,-0.7 2,-0.4 -0.994 65.2 -85.2-159.6 165.5 15.4 -9.6 31.1 26 40 H L E +J 19 0C 36 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.615 37.5 176.6 -71.4 126.9 16.0 -8.0 27.8 27 41 H L E - 0 0 22 -9,-3.2 2,-0.3 1,-0.4 -8,-0.2 0.851 55.6 -50.5-102.3 -34.9 12.8 -8.0 25.8 28 42 H a E -J 18 0C 4 -10,-1.3 -10,-2.9 172,-0.1 -1,-0.4 -0.971 54.7 -88.7-176.2 178.7 13.8 -6.1 22.6 29 43 H G E +J 17 0C 2 172,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.412 40.9 170.1 -92.7-173.5 15.5 -3.0 21.2 30 44 H A E -J 16 0C 0 -14,-1.4 -14,-2.3 -2,-0.1 2,-0.3 -0.892 22.9-120.6 176.1 171.5 13.7 0.3 20.5 31 45 H S E -JL 15 39C 0 8,-1.9 8,-2.8 -2,-0.3 2,-0.6 -0.992 14.3-123.1-139.2 152.8 14.6 3.9 19.6 32 46 H L E + L 0 38C 0 -18,-2.3 86,-2.1 -2,-0.3 6,-0.2 -0.770 30.1 168.1 -94.6 118.5 14.1 7.3 21.1 33 47 H I - 0 0 22 4,-2.6 2,-0.3 -2,-0.6 5,-0.2 0.523 69.0 -7.6-112.8 -4.0 12.4 9.7 18.6 34 48 H S S S- 0 0 31 3,-1.1 -1,-0.2 85,-0.1 3,-0.1 -0.912 88.8 -79.6-168.0-175.5 11.5 12.6 21.0 35 49 H D S S+ 0 0 51 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.694 129.3 24.3 -79.2 -6.6 11.7 13.3 24.7 36 50 H R S S+ 0 0 38 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.435 109.0 76.9-130.2 5.6 8.5 11.3 25.3 37 51 H W E - M 0 104C 1 67,-0.2 -4,-2.6 -3,-0.1 -3,-1.1 -0.961 48.5-172.9-126.1 141.4 8.2 8.8 22.4 38 52 H V E -LM 32 103C 0 65,-2.5 65,-2.1 -2,-0.4 2,-0.4 -0.954 12.6-147.2-127.8 138.1 9.9 5.5 21.8 39 53 H L E +LM 31 102C 0 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.2 -0.811 28.9 147.0-106.5 140.7 9.6 3.4 18.6 40 54 H T E - M 0 101C 0 61,-2.6 61,-2.1 -2,-0.4 2,-0.4 -0.846 50.0 -73.3-152.8-171.4 9.8 -0.4 18.5 41 55 H A > - 0 0 0 -12,-0.4 3,-1.4 59,-0.3 4,-0.3 -0.796 34.3-133.7 -91.8 135.7 8.5 -3.4 16.6 42 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.2 3,-2.4 0.860 104.3 63.2 -53.2 -39.2 4.8 -4.4 17.4 43 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.2 2,-0.2 179,-0.0 0.734 89.9 66.4 -70.8 -12.0 5.9 -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 0.693 117.3 26.6 -66.3 -27.3 8.1 -7.1 20.8 45 59 H L T <4 S+ 0 0 3 -3,-2.4 9,-2.8 -4,-0.3 2,-0.4 0.676 130.7 30.9-109.5 -30.3 4.8 -6.2 22.6 46 60 H L E < +P 53 0D 38 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.952 57.0 139.4-140.9 117.4 2.2 -8.4 20.9 47 60AH Y E > > -P 52 0D 48 5,-2.9 3,-2.0 -2,-0.4 5,-1.9 -0.629 23.1-171.0-158.5 80.8 2.7 -11.8 19.4 48 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.794 81.4 65.3 -45.1 -37.8 -0.1 -14.4 20.0 49 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.745 112.3 36.9 -59.0 -27.7 1.8 -17.4 18.7 50 60DH W G < 5S- 0 0 169 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.107 116.3-114.0-103.9 11.9 4.3 -17.1 21.5 51 60EH D T < 5 + 0 0 155 -3,-2.2 2,-0.5 1,-0.2 -5,-0.0 0.846 65.7 150.6 52.5 43.3 1.6 -15.9 24.1 52 60FH K E < +P 47 0D 36 -5,-1.9 -5,-2.9 2,-0.0 -1,-0.2 -0.899 5.8 142.6-104.8 128.1 3.3 -12.5 24.2 53 60GH N E -P 46 0D 123 -2,-0.5 2,-0.2 -7,-0.2 -7,-0.2 -0.610 28.6-167.5-161.6 79.9 1.0 -9.6 25.0 54 60HH F - 0 0 29 -9,-2.8 2,-0.3 -2,-0.2 -2,-0.0 -0.545 5.5-152.7 -80.0 145.1 2.7 -7.0 27.2 55 60IH T > - 0 0 68 -2,-0.2 3,-2.0 1,-0.1 4,-0.4 -0.726 36.3 -96.0-104.4 171.7 0.9 -4.3 29.0 56 61 H E G > S+ 0 0 33 1,-0.3 3,-1.2 -2,-0.3 25,-0.5 0.874 121.7 54.7 -50.2 -46.9 2.4 -0.9 30.0 57 62 H N G 3 S+ 0 0 122 1,-0.2 -1,-0.3 23,-0.1 -3,-0.0 0.575 94.7 69.0 -66.5 -16.2 3.1 -2.1 33.5 58 63 H D G < S+ 0 0 60 -3,-2.0 -37,-2.0 -37,-0.1 -36,-0.4 0.559 100.2 43.7 -81.7 -15.6 5.1 -5.1 32.5 59 64 H L E < -K 20 0C 1 -3,-1.2 22,-0.5 -4,-0.4 2,-0.3 -0.912 56.9-153.0-130.1 168.8 8.1 -3.3 31.1 60 65 H L E -K 19 0C 0 -41,-2.6 -41,-2.9 -2,-0.3 2,-0.5 -0.905 20.4-131.2-129.4 159.6 10.6 -0.4 31.5 61 66 H V E -KN 18 79C 0 18,-2.8 18,-2.9 -2,-0.3 2,-0.5 -0.935 18.1-161.6-109.1 125.1 12.5 1.6 28.9 62 67 H R E -KN 17 78C 0 -45,-2.8 -45,-2.3 -2,-0.5 2,-0.3 -0.969 13.3-173.2-110.4 121.6 16.2 1.9 29.6 63 68 H I E +KN 16 77C 0 14,-3.0 14,-2.9 -2,-0.5 -47,-0.2 -0.848 58.1 26.6-119.4 143.3 17.9 4.8 27.6 64 69 H G S S+ 0 0 8 -49,-1.0 -1,-0.2 -2,-0.3 2,-0.1 0.592 84.1 152.1 84.6 20.4 21.5 5.8 27.3 65 70 H K + 0 0 11 -50,-0.3 -1,-0.2 -3,-0.3 -50,-0.1 -0.405 26.3 163.1 -84.5 162.1 22.9 2.4 27.9 66 71 H H + 0 0 41 1,-0.3 90,-2.0 -2,-0.1 -1,-0.2 0.488 65.0 64.3-133.6 -67.9 26.0 0.7 26.7 67 72 H S B S-Q 155 0E 6 88,-0.2 -1,-0.3 1,-0.1 88,-0.3 -0.485 74.4-142.6 -56.0 144.9 26.6 -2.4 28.9 68 73 H R S S+ 0 0 20 86,-2.5 -1,-0.1 85,-0.2 87,-0.1 0.962 91.0 22.8 -73.1 -51.5 23.8 -5.0 28.4 69 74 H T S S+ 0 0 15 85,-0.4 190,-1.9 84,-0.2 -1,-0.1 0.757 100.0 91.9 -98.4 -24.0 23.6 -6.2 31.9 70 75 H R S S- 0 0 109 84,-0.3 2,-1.0 188,-0.2 -4,-0.1 -0.238 74.8-119.9 -81.3 149.7 24.9 -3.5 34.3 71 76 H Y - 0 0 29 189,-0.1 2,-2.1 1,-0.1 -1,-0.1 -0.851 29.4-148.0 -84.2 100.8 23.0 -0.7 35.9 72 77 H E >> - 0 0 30 -2,-1.0 4,-2.3 -5,-0.1 3,-2.1 -0.446 16.1-151.1 -80.5 76.6 24.9 2.3 34.4 73 77AH R T 34 S+ 0 0 181 -2,-2.1 4,-0.1 1,-0.3 -2,-0.0 -0.228 74.0 6.1 -52.3 130.3 24.5 4.7 37.3 74 78 H N T 34 S+ 0 0 136 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.638 129.3 59.4 75.7 8.3 24.5 8.4 36.4 75 79 H I T <4 S+ 0 0 61 -3,-2.1 -2,-0.2 1,-0.3 39,-0.1 0.521 90.9 60.2-129.7 -55.8 24.4 7.5 32.6 76 80 H E < - 0 0 0 -4,-2.3 2,-0.4 -14,-0.0 -1,-0.3 -0.274 66.4-149.8 -79.1 156.0 21.4 5.5 31.8 77 81 H K E -N 63 0C 76 -14,-2.9 -14,-3.0 -3,-0.1 2,-0.5 -0.999 5.5-151.1-124.7 131.8 17.8 6.7 32.4 78 82 H I E -N 62 0C 9 -2,-0.4 2,-0.4 -16,-0.2 -16,-0.2 -0.892 18.3-171.3-109.2 125.4 15.0 4.3 33.3 79 83 H S E -N 61 0C 13 -18,-2.9 -18,-2.8 -2,-0.5 2,-0.2 -0.911 17.0-134.6-123.8 146.4 11.5 5.3 32.2 80 84 H M - 0 0 54 -2,-0.4 26,-2.5 -20,-0.2 2,-0.5 -0.640 28.1-113.9 -95.1 154.2 8.0 4.0 32.8 81 85 H L E -O 105 0C 11 -22,-0.5 24,-0.2 -25,-0.5 3,-0.1 -0.823 21.9-174.3 -91.9 136.8 5.4 3.7 30.1 82 86 H E E S- 0 0 91 22,-3.0 2,-0.3 -2,-0.5 23,-0.2 0.858 73.7 -13.8 -89.8 -40.9 2.3 5.8 29.9 83 87 H K E -O 104 0C 98 21,-1.4 21,-2.8 -27,-0.1 2,-0.4 -0.979 55.4-139.2-166.9 141.0 0.7 4.0 27.0 84 88 H I E -O 103 0C 19 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.872 14.9-164.9-103.4 142.2 1.5 1.5 24.2 85 89 H Y E -O 102 0C 36 17,-3.1 17,-2.9 -2,-0.4 2,-0.4 -0.962 3.3-168.0-129.9 113.8 0.2 2.0 20.7 86 90 H I E -O 101 0C 47 -2,-0.4 15,-0.2 15,-0.2 13,-0.1 -0.780 37.9 -97.2 -99.7 146.1 0.3 -0.9 18.2 87 91 H H > - 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