==== 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 06-FEB-98 1A4W . COMPND 2 MOLECULE: ALPHA-THROMBIN (SMALL SUBUNIT); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.H.MATTHEWS,R.KRISHNAN,M.J.COSTANZO,B.E.MARYANOFF,A.TULINSK . 284 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 59.5 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 26.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 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 . 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 . 16 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 8.5 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 1 2 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 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 1AL D > 0 0 112 0, 0.0 3,-1.3 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 -16.0 10.1 18.6 19.4 2 1 L a T 3 + 0 0 39 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.097 360.0 15.8 -62.3 150.7 10.8 15.0 20.2 3 2 L G T 3 S+ 0 0 0 141,-2.7 236,-1.4 235,-0.2 2,-0.6 0.417 89.5 113.6 70.1 8.9 8.1 12.7 21.5 4 3 L L < - 0 0 31 -3,-1.3 -1,-0.1 140,-0.2 234,-0.1 -0.948 61.1-141.3-111.7 114.3 5.0 14.8 20.5 5 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.7 -0.609 6.0-139.7 -84.9 139.5 3.1 13.0 17.8 6 5 L P T 3 5S+ 0 0 22 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.890 103.6 44.0 -59.8 -32.8 1.5 15.1 14.9 7 6 L L T 3 5S+ 0 0 33 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.489 129.8 16.9 -94.7 -3.7 -1.6 13.0 14.9 8 7 L F T X>>S+ 0 0 15 -3,-1.7 3,-2.6 29,-0.1 5,-2.3 0.342 128.3 26.8-128.3 -78.6 -2.1 12.8 18.7 9 8 L E G >45S+ 0 0 30 1,-0.3 3,-1.5 3,-0.2 -5,-0.1 0.848 119.7 56.7 -59.1 -39.6 -0.4 15.2 21.1 10 9 L K G 34> S+ 0 0 41 2,-0.1 3,-1.2 1,-0.1 4,-0.7 0.357 84.8 100.1-127.2 1.6 -4.6 2.8 25.2 18 14CL E H >> S+ 0 0 2 -3,-0.3 4,-2.1 1,-0.2 3,-1.0 0.825 78.2 66.8 -60.8 -25.6 -2.3 5.5 26.5 19 14DL R H 3> S+ 0 0 45 -4,-0.4 4,-2.6 1,-0.3 -1,-0.2 0.777 93.4 60.7 -54.1 -40.6 -4.6 6.1 29.5 20 14EL E H <4 S+ 0 0 59 -3,-1.2 4,-0.4 2,-0.2 -1,-0.3 0.843 105.7 46.9 -57.8 -39.9 -3.6 2.6 30.7 21 14FL L H XX S+ 0 0 0 -3,-1.0 3,-2.3 -4,-0.7 4,-0.6 0.977 112.8 47.6 -65.1 -56.1 -0.0 3.8 30.9 22 14GL L H >< S+ 0 0 51 -4,-2.1 3,-1.2 1,-0.3 -2,-0.2 0.864 106.6 57.7 -53.0 -41.2 -0.9 7.0 32.7 23 14HL E T 3< S+ 0 0 159 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.679 102.8 54.7 -67.5 -15.0 -3.0 5.2 35.2 24 14IL S T <4 S+ 0 0 22 -3,-2.3 2,-1.4 -4,-0.4 -1,-0.2 0.514 85.3 89.8 -89.3 -15.3 -0.1 3.0 36.2 25 14JL Y << 0 0 27 -3,-1.2 -1,-0.1 -4,-0.6 135,-0.0 -0.741 360.0 360.0 -85.6 81.2 2.2 5.9 37.1 26 14KL I 0 0 98 -2,-1.4 -3,-0.1 0, 0.0 -4,-0.0 -0.962 360.0 360.0 104.3 360.0 1.3 6.5 40.7 27 !* 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 28 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 130.3 4.3 -8.9 19.5 29 17 H V B -A 219 0A 11 190,-3.0 190,-1.1 1,-0.2 143,-0.1 -0.770 360.0 -0.6-104.0 125.2 2.3 -11.6 21.3 30 18 H E S S+ 0 0 126 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.844 101.4 129.9 65.6 33.1 -1.2 -10.7 22.6 31 19 H G - 0 0 26 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.021 49.6-127.1 -96.0-164.8 -0.9 -7.2 21.2 32 20 H S E -B 182 0B 63 150,-1.9 150,-2.8 -2,-0.1 2,-0.3 -0.873 34.5 -77.9-150.0 158.4 -3.4 -5.2 19.0 33 21 H D E -B 181 0B 98 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.594 50.4-122.6 -60.5 133.2 -3.2 -3.3 15.8 34 22 H A - 0 0 7 146,-3.4 2,-0.2 -2,-0.3 -1,-0.1 -0.413 23.0-113.5 -73.5 156.0 -1.6 0.1 16.2 35 23 H E > - 0 0 68 -2,-0.1 3,-2.1 1,-0.1 4,-0.3 -0.530 47.9 -81.5 -78.5 157.5 -3.5 3.2 15.1 36 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.450 116.7 5.8 -64.8 140.3 -2.2 5.2 12.2 37 25 H G T 3 S+ 0 0 13 104,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.546 90.3 126.3 61.7 16.4 0.7 7.5 13.4 38 26 H M S < S+ 0 0 6 -3,-2.1 -2,-0.1 1,-0.2 -23,-0.1 0.788 83.3 24.5 -71.8 -27.3 0.6 6.0 17.0 39 27 H S > + 0 0 14 -4,-0.3 3,-2.0 102,-0.1 -1,-0.2 -0.620 69.8 166.5-138.7 74.8 4.4 5.2 16.9 40 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.4 0, 0.0 51,-0.2 0.621 74.3 59.2 -76.1 -10.1 6.0 7.5 14.4 41 29 H W T 3 S+ 0 0 3 101,-0.2 18,-1.7 103,-0.1 104,-0.1 0.490 77.4 122.7 -94.2 1.9 9.5 6.8 15.5 42 30 H Q E < -J 58 0C 4 -3,-2.0 49,-0.9 16,-0.2 2,-0.4 -0.336 43.5-169.0 -66.6 128.0 9.1 3.1 14.6 43 31 H V E -JK 57 90C 0 14,-2.3 14,-1.3 47,-0.2 2,-0.5 -0.942 14.5-143.0-117.0 152.3 11.6 2.0 12.2 44 32 H M E -JK 56 89C 0 45,-2.4 45,-2.5 -2,-0.4 2,-0.6 -0.949 8.0-147.9-118.9 127.4 11.8 -1.3 10.2 45 33 H L E -JK 55 88C 1 10,-3.3 9,-4.3 -2,-0.5 10,-1.2 -0.870 26.1-170.4 -88.1 121.5 15.2 -2.9 9.5 46 34 H F E -JK 53 87C 0 41,-2.6 41,-2.3 -2,-0.6 7,-0.2 -0.940 19.5-132.4-129.2 122.2 14.9 -4.6 6.1 47 35 H R E > -JK 52 86C 71 5,-3.4 5,-0.9 -2,-0.5 39,-0.2 -0.504 10.1-145.5 -73.4 138.5 17.2 -7.0 4.4 48 36 H K T 5S+ 0 0 77 37,-1.9 3,-0.2 1,-0.3 -1,-0.1 0.946 80.0 41.7 -71.3 -40.5 18.0 -6.2 0.8 49 36AH S T 5S+ 0 0 100 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.846 121.2 23.3-163.6 117.1 18.3 -9.8 -0.4 50 37 H P T 5S- 0 0 76 0, 0.0 -1,-0.5 0, 0.0 2,-0.1 0.560 104.5-125.1 -60.0 160.7 16.6 -12.0 0.4 51 38 H Q T 5 + 0 0 84 -2,-0.2 2,-0.3 -3,-0.2 -3,-0.2 -0.460 54.9 134.0 -77.9 130.4 14.0 -9.3 1.2 52 39 H E E < -J 47 0C 71 -5,-0.9 -5,-3.4 -2,-0.1 2,-0.4 -0.852 62.4 -93.0-174.3 153.7 12.9 -9.7 4.8 53 40 H L E -J 46 0C 33 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.673 35.7-176.9 -75.9 124.6 12.2 -7.9 8.0 54 41 H L E - 0 0 27 -9,-4.3 2,-0.3 -2,-0.4 169,-0.2 0.857 54.9 -51.3 -87.5 -42.7 15.4 -7.9 10.0 55 42 H b E -J 45 0C 1 -10,-1.2 -10,-3.3 169,-0.1 -1,-0.4 -0.943 55.1 -87.5-177.5 173.6 14.3 -6.2 13.3 56 43 H G E +J 44 0C 2 169,-2.3 12,-0.4 -2,-0.3 2,-0.3 -0.360 42.5 170.7 -88.0 179.0 12.6 -3.1 14.6 57 44 H A E -J 43 0C 0 -14,-1.3 -14,-2.3 -2,-0.1 2,-0.3 -0.887 22.8-116.7-171.2-175.8 14.4 0.1 15.5 58 45 H S E -JL 42 66C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.7 -0.968 10.7-129.2-146.9 148.7 13.7 3.7 16.4 59 46 H L E + L 0 65C 0 -18,-1.7 86,-2.1 -2,-0.3 6,-0.2 -0.868 29.2 164.8 -98.4 114.2 14.2 7.3 15.0 60 47 H I S S- 0 0 23 4,-2.0 2,-0.2 -2,-0.7 -1,-0.2 0.617 70.9 -1.1-107.8 -7.9 15.8 9.6 17.6 61 48 H S S S- 0 0 35 3,-1.3 3,-0.3 82,-0.1 -1,-0.2 -0.877 87.1 -85.6-158.1-175.0 16.7 12.4 15.1 62 49 H D S S+ 0 0 67 -2,-0.2 74,-2.9 1,-0.2 72,-0.1 0.704 127.8 26.2 -75.1 -12.8 16.5 13.1 11.4 63 50 H R S S+ 0 0 51 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.375 108.9 77.2-124.8 -4.6 19.8 11.2 10.8 64 51 H W E - M 0 131C 25 -3,-0.3 -4,-2.0 67,-0.2 -3,-1.3 -0.986 48.5-170.0-124.6 137.1 20.1 8.6 13.6 65 52 H V E -LM 59 130C 0 65,-3.3 65,-1.6 -2,-0.4 2,-0.4 -0.946 10.9-151.0-122.0 131.5 18.4 5.3 14.3 66 53 H L E +LM 58 129C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.3 -0.836 29.8 143.2-104.0 140.3 18.7 3.3 17.5 67 54 H T E - M 0 128C 0 61,-2.4 61,-2.6 -2,-0.4 2,-0.3 -0.862 51.2 -73.0-156.2-176.9 18.4 -0.5 17.6 68 55 H A >> - 0 0 0 -12,-0.4 3,-1.4 59,-0.3 4,-0.6 -0.604 32.3-135.0 -88.7 131.5 19.8 -3.6 19.4 69 56 H A H >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.2 3,-1.0 0.834 103.5 65.9 -54.4 -34.7 23.3 -4.7 18.5 70 57 H H H 34 S+ 0 0 14 1,-0.2 -1,-0.2 2,-0.2 9,-0.1 0.638 89.3 66.8 -67.4 -10.0 22.1 -8.3 18.2 71 58 H b H <4 S+ 0 0 1 -3,-1.4 -1,-0.2 1,-0.1 -2,-0.2 0.810 117.0 26.2 -73.1 -29.7 20.1 -7.3 15.1 72 59 H L H << S+ 0 0 0 -3,-1.0 9,-2.8 -4,-0.6 2,-0.4 0.822 128.6 31.6 -98.9 -42.1 23.4 -6.6 13.5 73 60 H L E < +P 80 0D 33 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.988 51.7 142.2-136.3 117.5 26.0 -8.9 15.1 74 60AH Y E > > -P 79 0D 23 5,-2.9 3,-2.2 -2,-0.4 5,-1.7 -0.491 20.7-174.7-154.7 79.9 25.4 -12.3 16.6 75 60BH P G > 5S+ 0 0 43 0, 0.0 3,-2.5 0, 0.0 5,-0.1 0.780 77.6 65.6 -50.7 -39.5 28.4 -14.5 15.8 76 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.754 110.8 38.0 -54.5 -34.6 27.0 -17.7 17.3 77 60DH W G < 5S- 0 0 161 -3,-2.2 -3,-0.0 2,-0.1 0, 0.0 0.013 120.6-109.4-100.2 12.0 24.4 -17.7 14.5 78 60EH D T < 5 + 0 0 153 -3,-2.5 2,-0.4 1,-0.2 -5,-0.0 0.734 67.4 150.7 64.0 30.5 26.8 -16.4 12.0 79 60FH K E < +P 74 0D 52 -5,-1.7 -5,-2.9 -9,-0.1 -1,-0.2 -0.793 8.1 143.9 -99.1 131.2 25.2 -12.9 11.8 80 60GH N E -P 73 0D 114 -2,-0.4 -7,-0.2 -7,-0.2 2,-0.2 -0.603 25.1-169.0-160.8 83.3 27.2 -9.8 10.9 81 60HH F - 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