==== 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 11-AUG-05 2ANK . COMPND 2 MOLECULE: THROMBIN HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR U.E.W.LANGE,D.BAUCKE,W.HORNBERGER,H.MACK,W.SEITZ,H.W.HOEFFKE . 294 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13032.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 61.6 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 25.9 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 . 27 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 8.8 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 1 1 1 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.4 4.2 25.1 19.6 2 17 H V B -A 193 0A 10 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.895 360.0 -0.5-106.1 129.9 2.1 22.5 21.5 3 18 H E S S+ 0 0 132 -2,-0.5 -1,-0.2 141,-0.3 188,-0.2 0.833 101.9 118.9 65.3 33.6 -1.4 23.4 22.8 4 19 H G - 0 0 29 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 -0.189 54.7-124.2-106.9-156.2 -1.2 27.0 21.5 5 20 H S E -B 156 0B 64 151,-1.7 151,-1.5 -2,-0.1 2,-0.3 -0.927 35.7 -69.4-148.0 170.3 -3.4 28.8 19.1 6 21 H D E -B 155 0B 109 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.473 50.2-126.4 -68.1 126.7 -3.2 30.8 15.8 7 22 H A - 0 0 6 147,-3.1 2,-0.2 -2,-0.3 147,-0.1 -0.320 25.2-119.4 -66.7 153.9 -1.5 34.1 16.2 8 23 H E > - 0 0 43 1,-0.1 3,-2.1 2,-0.0 4,-0.3 -0.647 44.2 -73.9 -95.0 158.2 -3.5 37.1 14.9 9 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.202 117.0 4.1 -51.4 130.7 -2.1 39.3 12.2 10 25 H G T 3 S+ 0 0 13 2,-0.1 254,-0.3 55,-0.1 -1,-0.3 0.601 90.0 127.2 70.0 10.5 0.7 41.6 13.3 11 26 H M S < S+ 0 0 6 -3,-2.1 -2,-0.1 1,-0.3 251,-0.1 0.768 83.5 23.2 -69.6 -27.6 0.7 40.1 16.8 12 27 H S > + 0 0 13 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.527 68.7 170.8-137.7 66.7 4.5 39.4 16.6 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 99,-0.1 0.562 79.1 56.2 -56.4 -8.1 5.9 41.9 14.1 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 104,-0.1 0.445 75.3 122.3-103.4 -3.2 9.4 40.9 15.2 15 30 H Q E < -J 31 0C 2 -3,-2.5 49,-0.9 16,-0.2 50,-0.4 -0.396 44.5-165.5 -63.2 131.4 9.1 37.1 14.5 16 31 H V E -JK 30 63C 0 14,-2.4 14,-1.1 47,-0.1 2,-0.5 -0.943 13.6-147.9-123.4 144.5 11.7 36.0 12.1 17 32 H M E -JK 29 62C 0 45,-1.9 45,-2.5 -2,-0.4 2,-0.6 -0.952 10.5-145.4-114.0 121.9 11.9 32.8 10.1 18 33 H L E -JK 28 61C 0 10,-2.9 9,-2.3 -2,-0.5 10,-1.0 -0.782 25.2-162.1 -84.2 120.5 15.4 31.3 9.3 19 34 H F E -JK 26 60C 0 41,-3.4 41,-2.7 -2,-0.6 2,-0.3 -0.919 13.3-136.4-117.1 128.7 15.1 29.8 5.9 20 35 H R E > -JK 25 59C 71 5,-2.7 5,-0.6 -2,-0.5 39,-0.2 -0.555 6.7-150.5 -78.1 136.6 17.4 27.3 4.3 21 36 H K T 5S+ 0 0 26 37,-1.8 3,-0.3 1,-0.3 -1,-0.1 0.956 77.9 49.5 -72.1 -51.3 18.3 27.9 0.6 22 36AH S T 5S+ 0 0 96 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.923 121.0 19.4-145.4 118.0 18.8 24.2 -0.4 23 37 H P T 5S- 0 0 71 0, 0.0 2,-0.9 0, 0.0 -1,-0.4 0.515 102.5-124.2 -74.3 150.4 16.8 22.3 0.2 24 38 H Q T 5 + 0 0 63 -3,-0.3 2,-0.3 -2,-0.1 -3,-0.2 -0.469 59.6 130.8 -65.1 100.7 14.2 25.0 0.7 25 39 H E E < -J 20 0C 75 -2,-0.9 -5,-2.7 -5,-0.6 2,-0.1 -0.974 62.1 -87.4-150.7 162.3 13.0 24.4 4.3 26 40 H L E +J 19 0C 23 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.450 38.8 172.7 -69.1 141.8 12.2 26.0 7.7 27 41 H L E - 0 0 29 -9,-2.3 2,-0.3 1,-0.4 -8,-0.2 0.737 51.6 -36.7-117.4 -52.1 15.3 26.1 9.9 28 42 H a E -J 18 0C 4 -10,-1.0 -10,-2.9 170,-0.1 -1,-0.4 -0.961 51.1-100.2-163.9 175.4 14.5 28.1 13.1 29 43 H G E +J 17 0C 3 170,-3.8 12,-0.4 -2,-0.3 2,-0.3 -0.527 40.7 165.5 -98.2 172.1 12.7 31.1 14.6 30 44 H A E -J 16 0C 0 -14,-1.1 -14,-2.4 -2,-0.2 2,-0.3 -0.921 25.2-118.0-170.0-178.9 14.5 34.3 15.4 31 45 H S E -JL 15 39C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.6 -0.993 12.4-124.3-143.2 149.5 13.7 37.9 16.2 32 46 H L E + L 0 38C 0 -18,-1.9 86,-2.3 -2,-0.3 6,-0.2 -0.803 29.6 166.9 -92.4 119.8 14.1 41.4 14.8 33 47 H I S S- 0 0 17 4,-2.3 2,-0.3 -2,-0.6 223,-0.2 0.427 70.4 -7.3-111.4 -3.0 15.8 43.8 17.3 34 48 H S S S- 0 0 22 3,-0.9 -1,-0.2 221,-0.1 3,-0.1 -0.919 87.4 -82.3-170.4-177.3 16.7 46.6 14.9 35 49 H D S S+ 0 0 67 -2,-0.3 74,-2.4 1,-0.2 3,-0.1 0.445 127.7 32.2 -82.4 2.4 16.5 47.2 11.2 36 50 H R S S+ 0 0 55 72,-0.2 69,-2.8 1,-0.2 2,-0.4 0.427 109.9 66.1-134.7 -4.9 19.8 45.4 10.7 37 51 H W E - M 0 104C 14 67,-0.2 -4,-2.3 -3,-0.1 -3,-0.9 -0.975 47.7-172.6-132.2 135.3 20.0 42.7 13.3 38 52 H V E -LM 32 103C 0 65,-2.0 65,-2.0 -2,-0.4 2,-0.3 -0.961 16.6-144.1-122.7 141.5 18.1 39.5 14.1 39 53 H L E +LM 31 102C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.3 -0.770 30.0 150.1-101.8 145.4 18.6 37.4 17.3 40 54 H T E - M 0 101C 0 61,-2.0 61,-2.2 -2,-0.3 2,-0.4 -0.918 47.5 -73.6-158.9-178.1 18.4 33.6 17.4 41 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.3 4,-0.3 -0.730 32.8-135.7 -90.5 138.3 19.7 30.5 19.1 42 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-2.0 0.849 101.6 65.5 -60.3 -36.4 23.3 29.4 18.4 43 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.603 89.3 69.4 -65.4 -7.1 22.3 25.8 18.0 44 58 H a G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.745 115.2 23.7 -77.9 -25.6 20.4 26.8 14.9 45 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.2 -4,-0.3 2,-0.4 0.711 129.5 35.6-109.1 -32.2 23.6 27.5 13.1 46 60 H L E < +P 53 0D 42 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.979 53.1 136.2-134.8 124.5 26.2 25.4 14.9 47 60AH Y E > > -P 52 0D 60 5,-2.8 3,-2.2 -2,-0.4 5,-1.7 -0.489 24.0-170.1-165.1 83.4 25.8 21.9 16.4 48 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.2 0, 0.0 5,-0.1 0.754 79.9 74.4 -49.0 -33.5 28.7 19.5 15.7 49 60CH P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.762 111.2 30.0 -56.8 -21.5 26.9 16.5 17.1 50 60DH W G < 5S- 0 0 184 -3,-2.2 3,-0.1 2,-0.1 0, 0.0 0.073 114.8-111.5-121.2 19.6 24.8 16.5 13.9 51 60EH D T < 5 + 0 0 156 -3,-2.2 2,-0.6 1,-0.2 0, 0.0 0.671 65.0 155.0 58.2 17.5 27.4 18.0 11.6 52 60FH K E < +P 47 0D 48 -5,-1.7 -5,-2.8 1,-0.1 -1,-0.2 -0.671 2.7 146.0 -81.7 120.0 25.3 21.2 11.4 53 60GH N E -P 46 0D 116 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.537 23.9-171.9-154.0 78.8 27.5 24.2 10.6 54 60HH F - 0 0 31 -9,-2.2 2,-0.2 -10,-0.1 -9,-0.0 -0.422 5.3-155.0 -78.6 149.8 25.7 26.9 8.5 55 60IH T >> - 0 0 65 -2,-0.1 3,-1.9 1,-0.1 4,-0.5 -0.674 34.8 -92.9-115.5 170.6 27.4 29.9 6.9 56 61 H E G >4 S+ 0 0 36 1,-0.3 3,-1.5 -2,-0.2 25,-0.4 0.924 123.0 48.8 -48.4 -57.8 26.0 33.3 5.8 57 62 H N G 34 S+ 0 0 92 1,-0.2 -1,-0.3 25,-0.1 25,-0.0 0.366 99.9 71.9 -70.2 9.3 25.4 32.4 2.2 58 63 H D G <4 S+ 0 0 65 -3,-1.9 -37,-1.8 -37,-0.1 -36,-0.4 0.676 97.9 42.8 -95.5 -21.1 23.5 29.2 3.3 59 64 H L E << -K 20 0C 1 -3,-1.5 22,-0.6 -4,-0.5 2,-0.3 -0.789 58.9-148.8-127.8 169.2 20.4 30.9 4.7 60 65 H L E -KN 19 80C 0 -41,-2.7 -41,-3.4 -2,-0.3 2,-0.5 -0.941 17.7-134.1-131.4 151.9 17.8 33.5 4.1 61 66 H V E -KN 18 79C 0 18,-2.8 18,-3.1 -2,-0.3 2,-0.6 -0.942 15.6-164.3-111.2 122.9 15.9 35.6 6.6 62 67 H R E -KN 17 78C 0 -45,-2.5 -45,-1.9 -2,-0.5 2,-0.3 -0.905 11.8-175.9-112.8 110.2 12.1 36.0 6.1 63 68 H I E +KN 16 77C 0 14,-2.9 14,-2.8 -2,-0.6 -47,-0.1 -0.819 57.7 29.9-109.4 143.0 10.5 38.8 8.1 64 69 H G S S+ 0 0 8 -49,-0.9 -1,-0.2 -2,-0.3 2,-0.1 0.626 82.4 150.3 91.4 17.6 6.8 39.9 8.4 65 70 H K + 0 0 14 -50,-0.4 -1,-0.2 -3,-0.3 -50,-0.1 -0.392 27.4 162.1 -87.1 161.2 5.4 36.4 8.0 66 71 H H + 0 0 40 1,-0.3 88,-1.7 4,-0.1 -1,-0.1 0.444 64.7 69.7-135.4 -54.4 2.3 34.7 9.2 67 72 H S B S-Q 153 0E 12 86,-0.2 -1,-0.3 1,-0.1 86,-0.2 -0.447 71.5-144.0 -72.0 145.4 1.8 31.7 7.0 68 73 H R S S+ 0 0 45 84,-2.7 -1,-0.1 -2,-0.1 85,-0.1 0.899 89.1 17.1 -80.3 -40.0 4.3 28.9 7.4 69 74 H T S S+ 0 0 22 83,-0.4 220,-3.3 219,-0.1 2,-0.2 0.597 100.6 91.4-112.2 -10.9 4.7 27.7 3.8 70 75 H R S S- 0 0 114 218,-0.2 2,-1.5 1,-0.1 -4,-0.1 -0.574 75.0-122.3 -88.6 149.6 3.3 30.4 1.4 71 76 H Y - 0 0 26 -2,-0.2 2,-2.1 219,-0.1 -1,-0.1 -0.711 29.0-148.5 -88.5 88.6 5.4 33.2 -0.1 72 77 H E >> - 0 0 34 -2,-1.5 4,-2.5 -5,-0.2 3,-1.6 -0.368 17.6-149.1 -63.8 79.9 3.3 36.1 1.3 73 77AH R T 34 S+ 0 0 184 -2,-2.1 4,-0.1 1,-0.3 -1,-0.1 -0.197 73.4 8.5 -54.8 136.3 3.9 38.5 -1.6 74 78 H N T 34 S+ 0 0 142 2,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.250 127.8 60.6 74.7 -11.5 3.9 42.2 -0.7 75 79 H I T <4 S+ 0 0 62 -3,-1.6 -2,-0.2 1,-0.0 -1,-0.1 0.808 92.8 55.2-108.9 -56.8 3.8 41.4 3.0 76 80 H E < - 0 0 0 -4,-2.5 2,-0.4 -14,-0.0 -2,-0.2 -0.376 68.3-147.1 -79.5 159.5 6.9 39.4 4.0 77 81 H K E -N 63 0C 62 -14,-2.8 -14,-2.9 -2,-0.1 2,-0.5 -0.991 2.7-149.8-129.3 135.5 10.4 40.6 3.3 78 82 H I E -N 62 0C 12 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.919 19.4-177.4-108.3 127.4 13.4 38.4 2.5 79 83 H S E -N 61 0C 11 -18,-3.1 -18,-2.8 -2,-0.5 2,-0.3 -0.902 19.2-129.6-125.4 153.4 16.8 39.5 3.5 80 84 H M E -N 60 0C 46 -2,-0.3 26,-3.0 -20,-0.2 27,-0.4 -0.717 25.6-113.8-100.5 152.6 20.3 38.1 3.1 81 85 H L E -O 105 0C 2 -22,-0.6 24,-0.2 -25,-0.4 3,-0.1 -0.658 24.6-178.8 -86.8 135.4 22.9 37.6 5.8 82 86 H E E S- 0 0 81 22,-3.3 2,-0.3 1,-0.4 23,-0.2 0.813 73.1 -4.5 -96.8 -43.3 26.1 39.7 5.8 83 87 H K E -O 104 0C 90 21,-1.4 21,-3.1 -27,-0.1 -1,-0.4 -0.987 57.6-150.2-154.9 142.8 27.7 38.2 8.9 84 88 H I E -O 103 0C 18 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.871 11.2-163.3-111.5 144.6 26.8 35.7 11.6 85 89 H Y E -O 102 0C 38 17,-2.8 17,-2.3 -2,-0.3 2,-0.3 -0.946 1.2-166.4-134.5 115.6 28.2 35.8 15.2 86 90 H I E -O 101 0C 50 -2,-0.4 15,-0.2 15,-0.2 13,-0.1 -0.755 39.2 -98.8 -96.6 144.5 28.1 32.9 17.7 87 91 H H > - 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