==== 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 05-FEB-98 1TBZ . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.H.MATTHEWS,R.KRISHNAN,M.J.COSTANZO,B.E.MARYANOFF,A.TULINSK . 287 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12549.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 27.9 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 . 2 0.7 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 . 31 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.8 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 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 . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 4 1 4 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 0 1 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 1 L a 0 0 66 0, 0.0 143,-0.2 0, 0.0 144,-0.1 0.000 360.0 360.0 360.0 136.5 10.7 14.9 20.0 2 2 L G + 0 0 0 141,-3.0 236,-1.0 235,-0.2 2,-0.7 0.505 360.0 115.0 72.3 6.6 8.0 12.7 21.2 3 3 L L - 0 0 41 140,-0.2 -1,-0.2 234,-0.2 234,-0.1 -0.960 59.5-144.3-111.5 107.8 5.1 14.9 20.2 4 4 L R > > - 0 0 0 -2,-0.7 3,-1.9 1,-0.1 5,-1.6 -0.633 7.6-136.9 -76.3 131.3 3.1 13.0 17.5 5 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.848 103.5 41.0 -48.3 -47.6 1.5 14.9 14.7 6 6 L L T 3 5S+ 0 0 30 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.439 130.5 22.1 -85.3 -0.2 -1.8 13.0 14.7 7 7 L F T X >S+ 0 0 16 -3,-1.9 5,-3.5 29,-0.1 3,-0.9 0.614 125.6 25.5-130.7 -83.6 -2.0 12.9 18.5 8 8 L E G > 5S+ 0 0 23 3,-0.2 3,-1.1 1,-0.2 -2,-0.1 0.893 119.5 58.0 -52.5 -48.8 -0.3 15.3 20.9 9 9 L K G 3 - 0 0 5 -2,-0.4 3,-0.6 23,-0.1 4,-0.4 -0.146 37.1 -99.2 -74.5 158.0 -4.7 7.2 21.4 15 14AL K T 3 S+ 0 0 85 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 0.739 114.4 23.3 -56.2 -25.5 -7.0 4.4 22.6 16 14BL T T >> S+ 0 0 51 1,-0.1 3,-1.0 2,-0.1 4,-0.9 0.412 84.8 103.1-128.7 4.4 -4.7 3.1 25.3 17 14CL E H <> S+ 0 0 6 -3,-0.6 4,-2.0 1,-0.2 5,-0.2 0.784 78.0 64.1 -55.4 -30.6 -2.4 5.9 26.4 18 14DL R H 3> S+ 0 0 162 -4,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.804 93.2 60.4 -62.1 -29.6 -4.5 6.4 29.6 19 14EL E H <> S+ 0 0 49 -3,-1.0 4,-0.7 2,-0.2 -1,-0.2 0.939 107.7 48.3 -63.3 -40.1 -3.7 2.9 30.9 20 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.7 1,-0.2 4,-0.5 0.977 113.5 43.7 -59.1 -64.1 -0.1 4.2 30.8 21 14GL L H >< S+ 0 0 48 -4,-2.0 3,-1.1 1,-0.3 -2,-0.2 0.830 109.8 56.8 -56.1 -34.4 -0.8 7.5 32.6 22 14HL E H 3< S+ 0 0 113 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.662 100.4 59.0 -73.7 -14.3 -3.0 5.8 35.2 23 14IL S H << S+ 0 0 21 -3,-1.7 2,-1.9 -4,-0.7 -1,-0.3 0.598 81.8 83.8 -85.4 -13.2 -0.2 3.4 36.1 24 14JL Y << 0 0 17 -3,-1.1 -1,-0.2 -4,-0.5 136,-0.1 -0.399 360.0 360.0 -86.9 54.5 2.1 6.4 37.1 25 14KL I 0 0 175 -2,-1.9 -1,-0.3 -3,-0.1 134,-0.0 0.245 360.0 360.0 15.4 360.0 0.3 6.3 40.5 26 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 27 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 140.5 4.0 -9.1 19.8 28 17 H V B -A 218 0A 9 190,-2.8 190,-1.2 1,-0.2 143,-0.1 -0.898 360.0 -5.0-116.0 119.1 1.9 -11.5 21.8 29 18 H E S S+ 0 0 124 -2,-0.5 -1,-0.2 141,-0.4 187,-0.2 0.848 101.6 121.5 70.4 29.0 -1.6 -10.5 22.9 30 19 H G - 0 0 23 -3,-0.3 2,-0.3 152,-0.1 152,-0.2 -0.089 54.4-123.7 -98.3-152.5 -1.2 -6.9 21.7 31 20 H S E -B 181 0B 77 150,-1.9 150,-2.2 -2,-0.1 2,-0.1 -0.917 35.1 -72.5-148.2 167.5 -3.4 -5.1 19.1 32 21 H D E -B 180 0B 107 -2,-0.3 148,-0.3 148,-0.2 147,-0.1 -0.343 53.2-119.5 -66.0 139.5 -3.1 -3.4 15.8 33 22 H A - 0 0 7 146,-3.1 2,-0.2 59,-0.1 -1,-0.1 -0.452 25.9-117.6 -67.9 154.5 -1.5 0.0 16.2 34 23 H E > - 0 0 69 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.568 47.7 -79.6 -85.6 164.3 -3.6 3.0 15.1 35 24 H I T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.405 116.3 7.0 -67.4 134.6 -2.1 5.0 12.2 36 25 H G T 3 S+ 0 0 12 -2,-0.2 -1,-0.3 104,-0.1 -30,-0.3 0.623 91.6 124.8 69.7 14.8 0.7 7.5 13.3 37 26 H M S < S+ 0 0 7 -3,-1.8 -2,-0.1 1,-0.3 -23,-0.1 0.826 85.2 20.4 -72.1 -25.5 0.6 6.0 16.9 38 27 H S S > S+ 0 0 15 -4,-0.3 3,-1.8 102,-0.1 -1,-0.3 -0.658 70.0 166.4-145.5 67.6 4.4 5.2 16.8 39 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.485 74.2 63.3 -69.9 -2.9 5.9 7.4 14.2 40 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.7 103,-0.1 2,-0.3 0.408 75.8 119.3 -96.6 -3.2 9.4 6.7 15.5 41 30 H Q E < -K 57 0C 3 -3,-1.8 49,-0.9 16,-0.2 50,-0.4 -0.461 44.9-170.1 -65.1 125.6 9.0 3.0 14.6 42 31 H V E -KL 56 89C 0 14,-2.2 14,-1.3 -2,-0.3 2,-0.5 -0.946 17.4-139.0-119.3 151.5 11.6 1.8 12.0 43 32 H M E -KL 55 88C 0 45,-2.5 45,-3.1 -2,-0.4 2,-0.6 -0.954 11.4-145.6-110.5 119.0 11.8 -1.5 10.1 44 33 H L E -KL 54 87C 0 10,-3.2 9,-3.7 -2,-0.5 10,-0.6 -0.774 29.8-163.5 -82.1 120.9 15.4 -3.0 9.7 45 34 H F E -KL 52 86C 0 41,-3.9 41,-3.1 -2,-0.6 2,-0.3 -0.924 19.0-142.0-131.3 124.4 15.2 -4.5 6.2 46 35 H R E > -KL 51 85C 71 5,-2.7 5,-1.1 -2,-0.5 39,-0.2 -0.590 6.1-153.2 -76.4 126.6 17.3 -7.1 4.4 47 36 H K E > 5S+K 50 0C 46 37,-1.5 3,-0.7 -2,-0.3 -1,-0.1 0.962 78.0 50.0 -68.7 -47.8 18.0 -6.4 0.7 48 36AH S T 3 5S+ 0 0 97 1,-0.6 -1,-0.2 36,-0.3 2,-0.1 -0.928 125.6 16.4-152.3 122.2 18.5 -10.1 -0.2 49 37 H P T 3 5S- 0 0 79 0, 0.0 -1,-0.6 0, 0.0 2,-0.2 0.471 106.0-135.8 -60.4 133.1 16.7 -12.1 0.6 50 38 H Q E < 5 +K 47 0C 52 -3,-0.7 2,-0.3 -2,-0.1 -3,-0.2 -0.525 53.7 133.2 -56.2 122.3 14.6 -8.9 1.1 51 39 H E E < -K 46 0C 78 -5,-1.1 -5,-2.7 -2,-0.2 2,-0.2 -0.943 63.6 -76.7-172.2 158.6 13.0 -9.7 4.5 52 40 H L E +K 45 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.546 40.3 174.9 -69.5 120.3 12.3 -8.2 8.0 53 41 H L E - 0 0 34 -9,-3.7 2,-0.3 1,-0.4 -8,-0.2 0.861 56.7 -49.4 -88.3 -56.5 15.5 -8.1 10.1 54 42 H b E -K 44 0C 9 -10,-0.6 -10,-3.2 169,-0.1 -1,-0.4 -0.906 55.0 -89.2-165.6 177.1 14.4 -6.3 13.3 55 43 H G E +K 43 0C 2 169,-2.9 12,-0.3 -2,-0.3 2,-0.3 -0.375 41.8 173.9 -89.1-178.2 12.6 -3.1 14.6 56 44 H A E -K 42 0C 0 -14,-1.3 -14,-2.2 -2,-0.1 2,-0.3 -0.853 22.4-120.3-176.0 172.9 14.5 0.1 15.4 57 45 H S E -KM 41 65C 0 8,-1.2 8,-2.3 -2,-0.3 2,-0.5 -0.988 13.5-126.4-136.4 143.4 13.6 3.7 16.3 58 46 H L E + M 0 64C 0 -18,-2.7 86,-1.7 -2,-0.3 6,-0.2 -0.786 29.5 169.0 -87.8 122.8 14.1 7.2 14.8 59 47 H I E S- 0 0 25 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.431 70.6 -7.2-111.1 -10.9 15.8 9.5 17.3 60 48 H S E > S- M 0 63C 30 3,-1.0 3,-0.7 85,-0.1 -1,-0.3 -0.897 91.9 -79.6-165.1 179.9 16.7 12.4 15.0 61 49 H D T 3 S+ 0 0 62 -2,-0.3 74,-3.4 1,-0.2 72,-0.1 0.474 129.2 25.3 -74.6 -1.3 16.4 12.9 11.2 62 50 H R T 3 S+ 0 0 54 72,-0.2 69,-3.0 1,-0.1 2,-0.4 0.204 107.8 81.5-136.1 1.6 19.6 10.9 10.5 63 51 H W E < -MN 60 130C 2 -3,-0.7 -4,-2.4 67,-0.2 -3,-1.0 -0.980 48.3-172.9-125.6 130.5 20.0 8.5 13.6 64 52 H V E -MN 58 129C 0 65,-2.0 65,-2.6 -2,-0.4 2,-0.5 -0.978 13.0-147.1-117.6 136.6 18.4 5.1 14.3 65 53 H L E +MN 57 128C 0 -8,-2.3 -8,-1.2 -2,-0.4 2,-0.2 -0.903 30.1 152.7-105.7 129.5 18.6 3.2 17.6 66 54 H T E - N 0 127C 0 61,-2.8 61,-2.5 -2,-0.5 2,-0.4 -0.830 49.2 -82.2-142.9 177.4 18.6 -0.7 17.5 67 55 H A > - 0 0 0 -12,-0.3 3,-1.5 59,-0.3 4,-0.3 -0.800 33.6-136.8 -81.9 128.4 19.8 -3.8 19.4 68 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-1.4 0.758 102.9 67.6 -59.6 -31.4 23.5 -4.6 18.6 69 57 H H G 34 S+ 0 0 11 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.654 87.4 67.1 -68.6 -11.7 22.4 -8.3 18.3 70 58 H b G <4 S+ 0 0 4 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.761 115.6 27.3 -73.7 -23.0 20.4 -7.4 15.2 71 59 H L T <4 S+ 0 0 1 -3,-1.4 9,-2.3 -4,-0.3 2,-0.5 0.838 128.7 35.5-102.0 -43.1 23.6 -6.7 13.4 72 60 H L E < +Q 79 0D 41 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.962 57.5 136.7-128.2 111.2 26.2 -8.9 15.2 73 60AH Y E > > -Q 78 0D 16 5,-3.2 5,-2.1 -2,-0.5 3,-2.1 -0.540 21.9-176.1-153.6 77.1 25.4 -12.3 16.5 74 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.788 78.1 65.4 -49.8 -39.7 28.2 -14.9 15.8 75 60CH P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.734 113.3 36.5 -54.9 -25.4 26.5 -18.0 17.2 76 60DH W G < 5S- 0 0 134 -3,-2.1 0, 0.0 2,-0.1 0, 0.0 0.237 119.7-110.9-110.4 10.0 23.9 -17.6 14.5 77 60EH D T < 5 + 0 0 151 -3,-2.8 2,-0.6 1,-0.2 -5,-0.0 0.719 64.1 155.9 64.6 29.3 26.4 -16.4 11.9 78 60FH K E < +Q 73 0D 67 -5,-2.1 -5,-3.2 1,-0.1 -1,-0.2 -0.832 6.6 143.2 -92.6 124.0 25.0 -12.9 11.9 79 60GH N E -Q 72 0D 114 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.384 25.3-171.4-155.5 74.2 27.3 -10.0 10.9 80 60HH F - 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