==== 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 27-JUL-05 2BXU . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BULAT,S.BOSIO,E.GRABOWSKI,M.A.PAPADOPOULOS,S.CEREZO-GALVEZ . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13197.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 64.0 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 26.3 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 . 31 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.1 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 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 1 2 4 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,-0.5 0.000 360.0 360.0 360.0 128.0 24.3 -8.7 16.0 2 17 H V B +A 194 0A 10 192,-3.4 192,-1.2 1,-0.2 143,-0.1 -0.879 360.0 2.7-102.9 125.2 26.2 -11.4 14.1 3 18 H E S S+ 0 0 134 141,-0.6 -1,-0.2 -2,-0.5 189,-0.2 0.887 102.0 127.8 69.9 42.1 29.7 -10.4 12.8 4 19 H G - 0 0 27 -3,-0.5 2,-0.3 140,-0.1 154,-0.2 -0.199 49.5-126.1-108.0-158.5 29.5 -7.0 14.3 5 20 H S E -B 157 0B 70 152,-1.6 152,-1.4 -2,-0.1 -3,-0.0 -0.992 33.5 -79.6-155.4 150.6 31.9 -5.0 16.5 6 21 H D E -B 156 0B 105 -2,-0.3 150,-0.2 150,-0.2 2,-0.1 -0.142 51.5-120.5 -50.0 143.6 31.8 -3.1 19.8 7 22 H A - 0 0 10 148,-2.0 2,-0.3 59,-0.2 -1,-0.1 -0.470 22.2-109.2 -86.3 159.7 30.3 0.4 19.4 8 23 H E > - 0 0 40 -2,-0.1 3,-2.4 1,-0.1 4,-0.3 -0.631 49.6 -84.5 -85.8 147.8 32.1 3.6 20.3 9 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.3 57,-0.0 -0.266 115.7 6.0 -54.3 131.2 30.9 5.5 23.4 10 25 H G T 3 S+ 0 0 12 2,-0.1 263,-0.3 104,-0.1 -1,-0.3 0.643 87.6 131.6 69.3 16.3 28.0 7.7 22.5 11 26 H M S < S+ 0 0 10 -3,-2.4 -2,-0.1 1,-0.3 -1,-0.1 0.738 81.0 29.0 -70.5 -23.6 27.8 6.3 19.0 12 27 H S > + 0 0 18 -4,-0.3 3,-2.1 53,-0.1 -1,-0.3 -0.552 64.4 168.5-136.8 70.7 24.0 5.8 19.3 13 28 H P T 3 S+ 0 0 0 0, 0.0 103,-3.3 0, 0.0 99,-0.1 0.492 83.0 53.2 -62.8 0.3 22.6 8.3 21.8 14 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.484 78.3 116.5-112.6 -7.4 19.2 7.2 20.6 15 30 H Q E < -J 31 0C 3 -3,-2.1 49,-0.9 16,-0.2 2,-0.3 -0.321 46.1-166.8 -61.9 144.8 19.5 3.5 21.2 16 31 H V E -JK 30 63C 0 14,-1.9 14,-1.1 47,-0.2 2,-0.5 -0.966 14.7-142.2-135.4 149.8 17.1 2.2 23.8 17 32 H M E -JK 29 62C 0 45,-1.9 45,-2.4 -2,-0.3 2,-0.9 -0.962 11.2-143.4-115.4 128.2 16.9 -1.1 25.7 18 33 H L E -JK 28 61C 0 10,-3.5 9,-3.2 -2,-0.5 10,-0.9 -0.832 27.1-161.0 -91.0 109.8 13.5 -2.6 26.3 19 34 H F E -JK 26 60C 0 41,-3.5 41,-2.3 -2,-0.9 2,-0.6 -0.820 13.3-141.8-101.0 130.2 14.0 -4.1 29.8 20 35 H R E > -JK 25 59C 78 5,-2.7 5,-1.2 -2,-0.5 39,-0.2 -0.793 10.2-154.1 -89.6 117.6 11.8 -6.8 31.3 21 36 H K T 5S+ 0 0 33 37,-1.3 3,-0.3 -2,-0.6 -1,-0.2 0.980 73.6 51.2 -52.3 -75.1 11.3 -6.2 35.0 22 37 H S T 5S+ 0 0 105 1,-0.4 -1,-0.2 36,-0.3 2,-0.1 -0.941 123.1 19.6-120.2 115.3 10.6 -9.7 36.3 23 37AH P T 5S- 0 0 74 0, 0.0 -1,-0.4 0, 0.0 -3,-0.1 0.411 104.5-126.2 -84.6 137.7 12.5 -11.6 35.4 24 38 H Q T 5 + 0 0 28 -3,-0.3 232,-0.3 230,-0.1 2,-0.3 -0.195 56.9 128.1 -46.5 117.8 15.1 -8.9 34.7 25 39 H E E < -J 20 0C 65 -5,-1.2 -5,-2.7 230,-0.1 2,-0.1 -0.937 63.8 -84.0-173.5 151.1 16.3 -9.5 31.1 26 40 H L E +J 19 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.385 39.2 175.2 -61.9 130.5 16.8 -7.8 27.7 27 41 H L E - 0 0 30 -9,-3.2 2,-0.3 1,-0.4 171,-0.2 0.842 54.5 -39.0-101.5 -58.6 13.5 -7.7 25.7 28 42 H a E -J 18 0C 4 -10,-0.9 -10,-3.5 171,-0.1 -1,-0.4 -0.953 54.7 -97.9-160.1 173.3 14.3 -5.7 22.6 29 43 H G E +J 17 0C 2 171,-3.7 12,-0.3 -2,-0.3 2,-0.3 -0.365 41.3 173.5 -90.0 177.1 16.1 -2.8 21.1 30 44 H A E -J 16 0C 0 -14,-1.1 -14,-1.9 10,-0.1 2,-0.3 -0.946 21.6-123.4-169.5 177.4 14.3 0.5 20.6 31 45 H S E -JL 15 39C 0 8,-2.6 8,-2.8 -2,-0.3 2,-0.8 -0.998 14.3-127.3-142.7 146.9 15.0 4.1 19.5 32 46 H L E + L 0 38C 0 -18,-2.2 86,-1.9 -2,-0.3 6,-0.2 -0.813 31.9 163.5 -94.9 106.4 14.4 7.6 21.0 33 47 H I S S+ 0 0 23 4,-1.5 2,-0.3 -2,-0.8 5,-0.2 0.570 71.7 11.4 -96.3 -12.4 12.6 9.8 18.5 34 48 H S S S- 0 0 37 3,-1.6 -1,-0.1 82,-0.0 75,-0.1 -0.932 84.9 -98.5-153.5 170.7 11.6 12.4 21.1 35 49 H D S S+ 0 0 64 -2,-0.3 74,-3.0 1,-0.2 3,-0.1 0.561 128.0 21.1 -74.1 -6.0 12.3 13.2 24.8 36 50 H R S S+ 0 0 75 72,-0.2 69,-3.0 1,-0.1 2,-0.5 0.444 113.4 76.9-135.8 -9.8 9.1 11.3 25.6 37 51 H W E - M 0 104C 14 67,-0.2 -3,-1.6 65,-0.0 -4,-1.5 -0.927 51.8-173.1-115.2 129.5 8.5 9.0 22.6 38 52 H V E -LM 32 103C 0 65,-1.8 65,-1.2 -2,-0.5 2,-0.3 -0.964 11.6-149.0-120.8 131.1 10.3 5.8 21.8 39 53 H L E +LM 31 102C 0 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.3 -0.722 26.3 154.6 -98.8 148.9 9.9 3.8 18.6 40 54 H T E - M 0 101C 0 61,-2.2 61,-1.5 -2,-0.3 2,-0.2 -0.974 47.1 -73.4-161.6 170.4 10.3 -0.0 18.4 41 55 H A > - 0 0 0 -12,-0.3 3,-1.1 -2,-0.3 59,-0.3 -0.496 38.2-134.0 -71.9 142.0 9.3 -3.2 16.5 42 56 H A G >> S+ 0 0 0 57,-0.3 4,-1.3 1,-0.2 3,-0.6 0.642 98.3 66.2 -73.4 -16.2 5.7 -4.2 17.1 43 57 H H G 34 S+ 0 0 16 56,-0.2 -1,-0.2 1,-0.2 157,-0.0 0.394 87.1 71.0 -87.5 5.4 6.5 -7.9 17.7 44 58 H a G <4 S+ 0 0 1 -3,-1.1 -1,-0.2 1,-0.1 10,-0.2 0.696 110.2 29.8 -88.6 -22.7 8.3 -7.1 20.9 45 59 H L T <4 S+ 0 0 2 -3,-0.6 9,-0.6 1,-0.3 2,-0.4 0.691 129.4 30.8-106.3 -29.0 5.1 -6.3 22.7 46 60 H L E < +P 53 0D 34 -4,-1.3 -1,-0.3 7,-0.2 7,-0.3 -0.965 56.4 133.8-141.7 122.6 2.7 -8.5 20.9 47 60AH Y E > > -P 52 0D 49 5,-4.0 3,-2.0 -2,-0.4 5,-1.2 -0.399 23.9-170.9-166.3 79.1 3.1 -11.9 19.3 48 60BH P G > 5S+ 0 0 47 0, 0.0 3,-3.5 0, 0.0 -1,-0.1 0.807 80.7 69.5 -40.8 -49.0 0.4 -14.6 20.1 49 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.820 112.1 33.3 -45.0 -34.4 2.3 -17.5 18.5 50 60DH W G < 5S- 0 0 152 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.178 118.0-110.9-107.0 14.9 4.8 -17.3 21.3 51 60EH D T < 5 + 0 0 155 -3,-3.5 2,-0.5 1,-0.2 -5,-0.0 0.925 67.7 149.2 55.8 47.7 2.3 -16.2 23.9 52 60FH K E < +P 47 0D 48 -5,-1.2 -5,-4.0 1,-0.1 -1,-0.2 -0.963 7.6 138.7-116.9 120.4 3.8 -12.7 24.1 53 60GH N E -P 46 0D 119 -2,-0.5 -7,-0.2 -7,-0.3 -8,-0.1 -0.244 33.8-164.0-156.2 53.6 1.5 -9.7 24.9 54 60HH F - 0 0 28 -9,-0.6 2,-0.3 -10,-0.2 -2,-0.1 -0.088 10.3-139.6 -47.5 133.6 3.5 -7.5 27.2 55 60IH T > - 0 0 71 1,-0.1 3,-1.3 2,-0.0 4,-0.3 -0.748 24.1-112.0 -96.8 145.6 1.5 -4.9 29.1 56 61 H E G > S+ 0 0 44 -2,-0.3 3,-1.7 1,-0.3 2,-0.8 0.854 116.9 59.1 -41.2 -49.5 2.9 -1.4 29.6 57 62 H N G 3 S+ 0 0 109 1,-0.3 -1,-0.3 25,-0.1 3,-0.0 0.008 96.3 68.9 -75.2 32.9 3.3 -2.0 33.4 58 63 H D G < S+ 0 0 70 -3,-1.3 -37,-1.3 -2,-0.8 -36,-0.3 0.450 95.0 51.8-125.2 -12.3 5.6 -4.9 32.6 59 64 H L E < -K 20 0C 2 -3,-1.7 22,-0.5 -4,-0.3 2,-0.3 -0.728 57.3-148.4-127.5 174.8 8.6 -3.2 31.1 60 65 H L E -K 19 0C 1 -41,-2.3 -41,-3.5 -2,-0.2 2,-0.7 -0.987 17.2-134.1-140.9 145.4 11.2 -0.5 31.6 61 66 H V E -KN 18 79C 0 18,-2.7 18,-3.1 -2,-0.3 2,-0.8 -0.896 16.8-165.9-106.3 110.7 13.1 1.7 29.1 62 67 H R E -KN 17 78C 0 -45,-2.4 -45,-1.9 -2,-0.7 2,-0.4 -0.856 13.9-173.6 -99.8 110.7 16.8 1.9 29.7 63 68 H I E +KN 16 77C 0 14,-2.9 14,-2.3 -2,-0.8 -47,-0.2 -0.865 56.3 28.2-110.7 137.1 18.3 4.8 27.7 64 69 H G S S+ 0 0 11 -49,-0.9 2,-0.2 -2,-0.4 -1,-0.2 0.665 81.5 149.4 94.7 21.3 21.9 5.8 27.2 65 70 H K + 0 0 13 -3,-0.3 -1,-0.2 -50,-0.2 -53,-0.1 -0.571 31.6 167.3 -95.2 152.6 23.5 2.4 27.6 66 71 H H S S+ 0 0 38 -2,-0.2 89,-2.2 1,-0.1 2,-0.3 0.474 71.6 70.2-125.3 -29.9 26.7 0.8 26.2 67 72 H S B -Q 154 0E 13 87,-0.2 87,-0.2 3,-0.2 5,-0.2 -0.704 65.3-155.7 -94.3 146.0 26.7 -2.1 28.6 68 73 H R S S+ 0 0 19 85,-2.2 -1,-0.1 -2,-0.3 86,-0.1 0.884 88.6 19.3 -87.7 -43.3 24.2 -4.9 28.4 69 74 H T S S+ 0 0 28 84,-0.4 188,-3.0 187,-0.1 2,-0.2 0.828 104.8 83.1 -98.0 -39.5 24.2 -6.3 31.9 70 75 H R S S- 0 0 102 186,-0.2 2,-1.7 1,-0.1 -3,-0.2 -0.480 77.7-125.7 -73.9 136.1 25.8 -3.6 34.1 71 76 H Y - 0 0 32 -2,-0.2 2,-1.7 187,-0.2 -1,-0.1 -0.648 29.3-142.2 -80.7 87.5 23.6 -0.7 35.4 72 77 H E >> - 0 0 26 -2,-1.7 4,-1.7 -5,-0.2 3,-1.5 -0.313 21.1-146.0 -58.1 82.9 25.9 2.0 34.1 73 77AH R T 34 S+ 0 0 155 -2,-1.7 -1,-0.1 1,-0.2 4,-0.1 -0.123 73.4 14.7 -55.8 142.7 25.6 4.5 37.0 74 78 H N T 34 S+ 0 0 139 2,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.405 127.4 55.3 72.0 -0.7 25.6 8.2 36.4 75 79 H I T <4 S+ 0 0 50 -3,-1.5 -2,-0.2 1,-0.1 -1,-0.1 0.663 88.7 59.6-121.3 -70.3 25.1 7.7 32.7 76 80 H E < - 0 0 1 -4,-1.7 2,-0.4 -12,-0.1 -12,-0.2 -0.090 63.5-147.8 -62.5 164.6 22.0 5.6 31.6 77 81 H K E -N 63 0C 67 -14,-2.3 -14,-2.9 -4,-0.1 2,-0.5 -0.974 1.5-150.0-140.7 121.7 18.5 6.6 32.5 78 82 H I E -N 62 0C 10 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.817 19.8-173.5 -95.3 126.0 15.6 4.2 33.2 79 83 H S E -N 61 0C 15 -18,-3.1 -18,-2.7 -2,-0.5 2,-0.3 -0.814 17.9-126.7-118.0 157.6 12.1 5.4 32.3 80 84 H M - 0 0 66 -2,-0.3 26,-2.2 -20,-0.2 27,-0.4 -0.772 25.0-115.5-103.9 149.9 8.6 4.0 32.8 81 85 H L E -O 105 0C 8 -22,-0.5 24,-0.2 -25,-0.4 3,-0.1 -0.639 24.9-179.9 -87.1 137.9 6.0 3.5 30.1 82 86 H E E S+ 0 0 81 22,-3.2 2,-0.3 1,-0.3 23,-0.2 0.786 71.6 1.4-101.0 -40.2 2.7 5.4 30.1 83 87 H K E -O 104 0C 97 21,-1.3 21,-1.9 -27,-0.1 2,-0.4 -0.955 59.1-145.9-155.7 132.8 1.0 4.0 27.0 84 88 H I E -O 103 0C 25 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.781 14.5-164.7 -97.5 141.0 1.9 1.4 24.4 85 89 H Y E -O 102 0C 34 17,-2.1 17,-2.2 -2,-0.4 2,-0.4 -0.962 5.4-175.2-131.1 116.4 0.7 1.9 20.8 86 90 H I E -O 101 0C 50 -2,-0.4 15,-0.2 15,-0.2 13,-0.1 -0.887 39.3 -97.3-111.5 140.3 0.7 -0.9 18.2 87 91 H H > - 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