==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-FEB-06 2CF9 . COMPND 2 MOLECULE: THROMBIN HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.SCHWEIZER,A.HOFFMANN-ROEDER,J.A.OLSEN,U.OBST-SANDER,B.WAGN . 283 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13503.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.4 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 27.2 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 0.4 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 . 21 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 . 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 0.000 360.0 360.0 360.0 126.6 4.5 -8.3 19.2 2 17 H V B +A 193 0A 12 191,-2.8 191,-1.5 1,-0.2 143,-0.1 -0.810 360.0 0.2 -98.1 130.8 2.5 -11.0 21.0 3 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.794 102.2 120.5 62.8 32.8 -0.9 -10.1 22.4 4 19 H G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.190 54.4-120.5-101.0-158.9 -0.8 -6.5 21.3 5 20 H S E -B 156 0B 58 151,-2.1 151,-2.6 -2,-0.1 2,-0.2 -0.898 34.9 -73.0-141.3 166.4 -3.1 -4.5 19.0 6 21 H D E -B 155 0B 111 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.450 52.3-121.9 -60.8 131.7 -3.0 -2.6 15.7 7 22 H A - 0 0 8 147,-2.8 2,-0.2 -2,-0.2 -1,-0.1 -0.372 23.2-113.7 -65.6 150.7 -1.3 0.8 16.0 8 23 H E > - 0 0 42 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.605 45.3 -84.6 -76.8 150.2 -3.1 4.0 15.1 9 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.359 117.2 5.9 -51.9 126.5 -1.9 6.0 12.1 10 25 H G T 3 S+ 0 0 12 55,-0.1 256,-0.3 2,-0.1 -1,-0.3 0.587 91.2 128.1 73.4 12.0 1.0 8.3 13.3 11 26 H M S < S+ 0 0 8 -3,-2.1 -2,-0.1 1,-0.3 263,-0.1 0.794 83.3 21.4 -68.9 -30.1 1.0 6.7 16.8 12 27 H S > + 0 0 12 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.622 69.6 167.4-138.1 68.9 4.8 6.0 16.7 13 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.2 0.580 75.9 61.7 -73.4 -5.3 6.2 8.3 14.1 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.453 76.8 123.3 -87.5 -7.5 9.8 7.5 15.3 15 30 H Q E < -J 31 0C 4 -3,-2.2 49,-0.8 16,-0.2 2,-0.4 -0.353 42.5-168.7 -62.0 130.9 9.3 3.9 14.4 16 31 H V E -JK 30 63C 0 14,-2.4 14,-1.1 47,-0.1 2,-0.5 -0.961 13.7-148.5-121.5 137.2 12.0 2.6 11.9 17 32 H M E -JK 29 62C 0 45,-2.6 45,-2.6 -2,-0.4 2,-0.6 -0.935 9.6-149.3 -99.0 124.8 12.0 -0.7 10.0 18 33 H L E -JK 28 61C 1 10,-2.6 9,-3.1 -2,-0.5 10,-1.3 -0.882 23.6-166.2 -90.7 123.6 15.5 -2.1 9.3 19 34 H F E -JK 26 60C 0 41,-2.5 41,-2.4 -2,-0.6 2,-0.3 -0.930 17.6-133.8-126.3 122.6 15.1 -4.0 6.0 20 35 H R E > -JK 25 59C 77 5,-2.9 5,-1.1 -2,-0.5 39,-0.2 -0.625 10.8-151.6 -77.4 135.0 17.5 -6.5 4.4 21 36 H K T 5S+ 0 0 71 37,-2.2 3,-0.2 -2,-0.3 -1,-0.1 0.882 76.4 52.5 -72.5 -44.5 18.1 -5.8 0.7 22 36AH S T 5S+ 0 0 100 36,-0.4 -1,-0.3 1,-0.4 2,-0.1 -0.929 122.6 16.3-147.1 112.5 18.9 -9.4 -0.5 23 37 H P T 5S- 0 0 81 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.723 104.4-119.4 -67.2 162.6 16.8 -11.4 0.3 24 38 H Q T 5 + 0 0 54 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.599 57.8 135.1 -71.6 112.3 14.1 -8.8 1.1 25 39 H E E < -J 20 0C 72 -5,-1.1 -5,-2.9 -2,-0.6 2,-0.4 -0.997 61.0 -95.2-155.9 158.1 13.1 -9.3 4.7 26 40 H L E +J 19 0C 29 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.635 38.3 176.1 -71.7 126.1 12.4 -7.5 8.0 27 41 H L E - 0 0 27 -9,-3.1 2,-0.3 -2,-0.4 170,-0.2 0.841 53.2 -44.5 -96.7 -43.3 15.7 -7.5 10.0 28 42 H a E -J 18 0C 1 -10,-1.3 -10,-2.6 170,-0.1 -1,-0.4 -0.971 53.3 -93.4-174.4 165.4 14.8 -5.5 13.1 29 43 H G E +J 17 0C 3 170,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.447 40.5 166.4 -86.9 174.9 13.1 -2.5 14.6 30 44 H A E -J 16 0C 0 -14,-1.1 -14,-2.4 -2,-0.2 2,-0.3 -0.939 24.0-116.9-172.2 177.6 14.9 0.8 15.3 31 45 H S E -JL 15 39C 0 8,-2.4 8,-2.5 -2,-0.3 2,-0.6 -0.979 13.7-123.1-139.5 150.3 14.0 4.5 16.1 32 46 H L E + L 0 38C 0 -18,-2.1 86,-2.1 -2,-0.3 6,-0.2 -0.805 31.3 165.4 -90.1 118.4 14.4 8.0 14.7 33 47 H I - 0 0 24 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.548 68.7 -7.2-109.9 -14.7 16.3 10.3 17.1 34 48 H S S S- 0 0 37 3,-1.1 -1,-0.2 85,-0.1 75,-0.1 -0.911 86.7 -81.7-158.2-173.7 17.2 13.2 14.7 35 49 H D S S+ 0 0 78 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.658 129.3 25.6 -69.8 -12.1 16.9 13.9 11.0 36 50 H R S S+ 0 0 60 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.478 108.1 75.0-131.7 -7.7 20.1 12.0 10.5 37 51 H W E - M 0 104C 14 67,-0.2 -4,-2.2 65,-0.0 -3,-1.1 -0.938 49.0-168.4-123.9 134.8 20.5 9.4 13.3 38 52 H V E -LM 32 103C 0 65,-2.7 65,-2.7 -2,-0.4 2,-0.4 -0.963 11.5-148.8-119.4 134.2 18.8 6.0 13.9 39 53 H L E +LM 31 102C 0 -8,-2.5 -8,-2.4 -2,-0.4 2,-0.2 -0.836 29.6 144.7-103.6 135.7 19.0 4.0 17.2 40 54 H T E - M 0 101C 0 61,-2.4 61,-2.2 -2,-0.4 2,-0.3 -0.854 50.1 -74.0-150.4-176.3 18.9 0.2 17.4 41 55 H A > - 0 0 0 -12,-0.4 3,-1.3 59,-0.2 4,-0.4 -0.705 33.3-132.8 -85.9 141.0 20.2 -2.9 19.2 42 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.5 1,-0.2 3,-2.1 0.884 105.5 65.1 -58.6 -35.7 23.8 -4.0 18.4 43 57 H H G 34 S+ 0 0 24 1,-0.3 -1,-0.2 2,-0.2 177,-0.0 0.680 90.5 66.6 -65.1 -16.2 22.6 -7.6 18.0 44 58 H a G <4 S+ 0 0 1 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.751 117.3 23.7 -71.6 -23.7 20.6 -6.5 15.0 45 59 H L T <4 S+ 0 0 2 -3,-2.1 9,-2.2 -4,-0.4 2,-0.4 0.657 129.3 31.6-112.7 -28.7 23.9 -5.7 13.2 46 60 H L E < +P 53 0D 36 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.951 51.5 139.8-145.0 115.3 26.5 -7.9 14.8 47 60AH Y E > > -P 52 0D 55 5,-2.6 5,-1.8 -2,-0.4 3,-1.6 -0.564 21.6-173.0-152.0 85.4 26.2 -11.4 16.4 48 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.755 78.9 68.9 -52.2 -35.3 29.2 -13.6 15.6 49 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.819 111.9 34.7 -55.6 -27.8 27.7 -16.9 17.1 50 60DH W G < 5S- 0 0 197 -3,-1.6 3,-0.1 2,-0.1 0, 0.0 0.098 118.5-110.0-107.5 17.8 25.1 -16.8 14.3 51 60EH D T < 5 + 0 0 157 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.841 65.0 154.6 51.7 40.4 27.5 -15.4 11.6 52 60FH K E < +P 47 0D 46 -5,-1.8 -5,-2.6 2,-0.0 -1,-0.2 -0.879 3.3 144.5 -99.4 120.8 25.7 -12.1 11.6 53 60GH N E -P 46 0D 123 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.545 26.5-167.1-155.2 78.9 27.8 -9.2 10.5 54 60HH F - 0 0 27 -9,-2.2 2,-0.2 -2,-0.1 -9,-0.0 -0.391 5.0-153.5 -75.8 143.2 25.9 -6.6 8.4 55 60IH T > - 0 0 67 -2,-0.1 3,-1.4 1,-0.1 4,-0.5 -0.661 35.7 -99.7-103.3 169.1 27.7 -3.8 6.5 56 61 H E G > S+ 0 0 31 1,-0.2 3,-0.8 -2,-0.2 25,-0.5 0.852 122.3 54.1 -54.5 -38.6 26.1 -0.4 5.6 57 62 H N G 3 S+ 0 0 101 1,-0.2 -1,-0.2 23,-0.1 -36,-0.0 0.570 93.1 72.1 -75.7 -11.1 25.3 -1.6 2.0 58 63 H D G < S+ 0 0 63 -3,-1.4 -37,-2.2 -37,-0.1 -36,-0.4 0.708 101.1 33.1 -77.7 -22.9 23.4 -4.7 3.2 59 64 H L E < -K 20 0C 1 -3,-0.8 22,-0.5 -4,-0.5 2,-0.3 -0.831 58.8-144.5-138.1 168.9 20.3 -2.9 4.5 60 65 H L E -K 19 0C 19 -41,-2.4 -41,-2.5 -2,-0.3 2,-0.5 -0.907 19.0-129.8-129.4 155.0 17.9 0.0 4.1 61 66 H V E -KN 18 79C 0 18,-2.8 18,-3.1 -2,-0.3 2,-0.5 -0.950 19.2-164.5-105.8 125.9 16.1 2.1 6.7 62 67 H R E -KN 17 78C 0 -45,-2.6 -45,-2.6 -2,-0.5 2,-0.3 -0.964 12.2-174.7-114.4 120.8 12.3 2.6 6.0 63 68 H I E +KN 16 77C 0 14,-2.9 14,-2.8 -2,-0.5 -47,-0.1 -0.845 57.4 29.1-121.7 147.7 10.6 5.4 8.0 64 69 H G S S+ 0 0 8 -49,-0.8 -1,-0.2 -2,-0.3 2,-0.1 0.648 83.2 153.6 80.2 19.6 7.0 6.5 8.3 65 70 H K + 0 0 14 -50,-0.4 -1,-0.2 -3,-0.3 -55,-0.1 -0.415 25.9 160.7 -85.8 155.8 5.6 3.0 7.8 66 71 H H + 0 0 44 1,-0.4 88,-1.9 4,-0.1 -1,-0.1 0.472 65.1 65.1-129.4 -61.0 2.3 1.5 8.9 67 72 H S B S-Q 153 0E 20 86,-0.2 -1,-0.4 1,-0.1 86,-0.3 -0.458 74.7-142.1 -60.5 137.5 1.7 -1.6 6.7 68 73 H R S S+ 0 0 36 84,-2.7 -1,-0.1 83,-0.2 85,-0.1 0.954 91.5 18.7 -65.6 -52.3 4.4 -4.3 7.1 69 74 H T S S+ 0 0 48 83,-0.4 185,-2.4 184,-0.1 -1,-0.1 0.707 99.9 96.5-100.3 -24.1 4.8 -5.4 3.5 70 75 H R S S- 0 0 29 183,-0.2 2,-0.9 1,-0.1 -4,-0.1 -0.364 73.9-122.3 -74.0 145.7 3.3 -2.7 1.3 71 76 H Y - 0 0 58 184,-0.1 2,-1.9 -2,-0.1 -1,-0.1 -0.815 30.0-145.5 -79.8 109.1 5.4 0.0 -0.4 72 77 H E >> - 0 0 30 -2,-0.9 4,-2.3 -5,-0.1 3,-1.9 -0.525 16.5-151.7 -88.2 77.3 3.6 3.0 1.1 73 77AH R T 34 S+ 0 0 181 -2,-1.9 4,-0.1 1,-0.3 -3,-0.0 -0.139 74.3 7.6 -53.5 135.2 3.8 5.4 -1.7 74 78 H N T 34 S+ 0 0 142 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.530 129.4 60.4 69.5 8.1 3.9 9.1 -0.8 75 79 H I T <4 S+ 0 0 57 -3,-1.9 -2,-0.2 1,-0.2 -1,-0.1 0.624 88.0 58.5-127.7 -63.2 4.1 8.2 2.9 76 80 H E < - 0 0 5 -4,-2.3 2,-0.4 -14,-0.0 -12,-0.2 -0.382 64.7-145.0 -76.6 156.0 7.2 6.2 3.8 77 81 H K E -N 63 0C 84 -14,-2.8 -14,-2.9 -2,-0.1 2,-0.5 -0.971 5.2-150.1-119.2 135.4 10.8 7.3 3.2 78 82 H I E -N 62 0C 60 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.919 18.8-174.7-108.2 125.9 13.6 5.0 2.3 79 83 H S E -N 61 0C 15 -18,-3.1 -18,-2.8 -2,-0.5 2,-0.2 -0.911 17.0-137.7-123.0 146.4 17.1 5.9 3.5 80 84 H M - 0 0 81 -2,-0.3 26,-2.3 -20,-0.2 2,-0.4 -0.633 27.7-111.5 -95.8 157.3 20.6 4.4 2.9 81 85 H L E -O 105 0C 2 -25,-0.5 24,-0.2 -22,-0.5 3,-0.1 -0.773 23.8-176.1 -93.3 133.0 23.2 4.0 5.6 82 86 H E E S- 0 0 82 22,-3.1 2,-0.3 -2,-0.4 23,-0.2 0.887 73.3 -8.6 -85.0 -48.2 26.4 6.1 5.7 83 87 H K E -O 104 0C 98 21,-1.3 21,-2.6 -27,-0.1 2,-0.4 -0.987 55.7-141.6-156.2 140.9 28.0 4.4 8.7 84 88 H I E -O 103 0C 16 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.855 14.6-164.8-101.2 136.7 27.2 1.9 11.5 85 89 H Y E -O 102 0C 34 17,-3.1 17,-3.0 -2,-0.4 2,-0.4 -0.953 4.5-169.2-126.1 111.9 28.5 2.5 15.1 86 90 H I E -O 101 0C 52 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.798 38.0 -97.9 -98.2 137.7 28.4 -0.4 17.5 87 91 H H > - 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