==== 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/HYROLASE INHIBITOR 19-AUG-92 1DWD . COMPND 2 MOLECULE: ALPHA-THROMBIN (SMALL SUBUNIT); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,P.HADVARY . 296 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13640.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 60.8 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 . 78 26.4 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 . 24 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.4 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 1 0 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 . 4 3 1 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 1CL E 0 0 156 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -69.4 64.3 26.8 16.7 2 1BL A - 0 0 86 1,-0.1 2,-0.2 0, 0.0 0, 0.0 -0.290 360.0-107.3 -58.0 140.9 61.6 27.0 14.1 3 1AL D + 0 0 74 2,-0.0 2,-0.3 146,-0.0 -1,-0.1 -0.502 52.9 153.7 -76.6 143.0 59.4 30.0 14.7 4 1 L a + 0 0 27 -2,-0.2 144,-0.2 142,-0.1 3,-0.1 -0.980 45.1 41.4-159.9 152.6 56.0 29.4 16.0 5 2 L G S S+ 0 0 0 142,-2.0 244,-1.0 -2,-0.3 2,-0.7 0.409 81.4 111.8 88.5 -4.2 53.4 31.0 18.0 6 3 L L - 0 0 29 141,-0.2 -1,-0.2 242,-0.2 242,-0.1 -0.880 63.6-139.2-108.5 104.3 53.8 34.3 16.3 7 4 L R > > - 0 0 0 -2,-0.7 5,-1.9 1,-0.2 3,-1.4 -0.432 4.4-141.8 -67.0 126.9 50.9 35.2 14.2 8 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.2 0, 0.0 135,-0.1 0.789 101.1 39.3 -56.1 -33.2 51.8 36.7 10.8 9 6 L L T 3 5S+ 0 0 33 31,-0.4 -2,-0.1 134,-0.3 32,-0.1 0.414 129.6 24.8-100.5 4.5 48.9 39.2 10.9 10 7 L F T X >S+ 0 0 13 -3,-1.4 5,-2.5 30,-0.1 3,-1.3 0.520 125.2 26.5-125.2 -85.7 49.1 40.0 14.6 11 8 L E G > 5S+ 0 0 16 1,-0.3 3,-2.8 3,-0.2 -5,-0.1 0.966 125.5 49.6 -48.0 -60.5 52.2 39.6 16.6 12 9 L K G 3 - 0 0 5 -2,-0.3 3,-0.9 1,-0.1 4,-0.4 -0.391 35.1 -98.4 -83.6 164.6 43.3 40.7 18.5 18 14AL K T 3 S+ 0 0 171 1,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.706 115.4 22.2 -51.5 -34.6 40.0 41.7 20.0 19 14BL T T >> S+ 0 0 47 1,-0.1 3,-0.7 2,-0.1 4,-0.6 0.284 87.6 107.2-123.7 14.6 40.0 39.5 23.1 20 14CL E H X> S+ 0 0 4 -3,-0.9 4,-1.6 1,-0.2 3,-1.1 0.840 74.8 60.5 -56.8 -41.1 43.6 38.8 23.6 21 14DL R H 3> S+ 0 0 134 -4,-0.4 4,-3.3 1,-0.3 5,-0.3 0.799 92.3 64.6 -61.5 -32.6 43.9 41.1 26.6 22 14EL E H <> S+ 0 0 57 -3,-0.7 4,-1.1 1,-0.2 -1,-0.3 0.846 105.3 48.2 -59.4 -31.1 41.3 39.1 28.6 23 14FL L H << S+ 0 0 0 -3,-1.1 142,-0.5 -4,-0.6 4,-0.3 0.965 113.4 45.2 -69.8 -53.6 44.0 36.4 28.4 24 14GL L H >X S+ 0 0 37 -4,-1.6 3,-1.5 1,-0.2 4,-1.0 0.864 110.5 52.4 -58.6 -44.3 46.8 38.6 29.5 25 14HL E H 3< S+ 0 0 87 -4,-3.3 3,-0.3 1,-0.3 -1,-0.2 0.871 94.9 69.8 -65.2 -34.1 45.0 40.2 32.4 26 14IL S T 3< S+ 0 0 11 -4,-1.1 3,-0.5 -5,-0.3 -1,-0.3 0.717 98.2 54.2 -56.3 -17.0 44.0 36.9 33.8 27 14JL Y T <4 S+ 0 0 26 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 0.888 106.7 47.0 -82.4 -44.4 47.7 36.5 34.6 28 14KL I < 0 0 126 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.049 360.0 360.0 -88.7 29.0 48.2 39.6 36.5 29 14LL D 0 0 179 -3,-0.5 -3,-0.1 -4,-0.1 -4,-0.0 -0.524 360.0 360.0 -70.4 360.0 45.1 39.2 38.6 30 !* 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 31 16 H I > 0 0 0 0, 0.0 3,-0.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 119.6 31.7 26.7 20.4 32 17 H V B 3 -A 229 0A 7 197,-2.7 197,-1.5 1,-0.2 143,-0.1 -0.734 360.0 -2.8 -90.6 129.5 29.0 27.9 22.8 33 18 H E T 3 S+ 0 0 111 141,-0.5 -1,-0.2 -2,-0.5 194,-0.1 0.778 102.8 130.4 65.6 28.7 28.9 31.6 23.6 34 19 H G < - 0 0 21 -3,-0.6 2,-0.3 159,-0.1 159,-0.2 0.094 48.8-120.9 -90.8-154.1 31.9 32.3 21.5 35 20 H S E -B 192 0B 66 157,-1.3 157,-2.5 -3,-0.1 2,-0.2 -0.958 30.9 -84.3-148.0 164.1 32.6 34.9 18.9 36 21 H D E -B 191 0B 109 -2,-0.3 155,-0.2 155,-0.2 2,-0.1 -0.524 50.5-126.7 -70.4 134.7 33.6 35.2 15.3 37 22 H A - 0 0 5 153,-3.0 2,-0.1 -2,-0.2 153,-0.1 -0.504 20.7-112.6 -80.3 159.4 37.2 35.0 15.1 38 23 H E > - 0 0 46 1,-0.1 3,-1.6 -2,-0.1 4,-0.2 -0.456 49.3 -80.2 -81.4 159.0 39.1 37.7 13.3 39 24 H I T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.419 115.3 7.5 -65.2 130.3 40.9 36.6 10.1 40 25 H G T 3 S+ 0 0 12 -2,-0.2 -31,-0.4 55,-0.1 -1,-0.3 0.700 87.2 129.8 74.3 21.2 44.2 34.9 10.7 41 26 H M S < S+ 0 0 6 -3,-1.6 -2,-0.1 1,-0.3 -34,-0.1 0.677 81.0 25.6 -76.4 -26.2 43.6 34.8 14.4 42 27 H S > + 0 0 10 -4,-0.2 3,-2.2 102,-0.1 -1,-0.3 -0.577 66.6 167.9-138.9 70.0 44.4 31.0 14.6 43 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.3 0, 0.0 51,-0.1 0.597 77.7 59.6 -62.6 -11.7 46.7 30.2 11.7 44 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.8 103,-0.1 2,-0.4 0.373 77.6 117.7 -95.7 0.5 47.4 26.8 13.3 45 30 H Q E < -J 61 0C 2 -3,-2.2 49,-0.9 16,-0.2 50,-0.4 -0.623 45.7-168.8 -75.8 122.2 43.7 25.8 13.2 46 31 H V E -JK 60 93C 0 14,-2.9 14,-1.3 -2,-0.4 2,-0.5 -0.873 13.5-143.1-114.0 143.0 43.1 22.7 11.0 47 32 H M E -JK 59 92C 0 45,-2.6 45,-2.5 -2,-0.3 2,-0.9 -0.904 10.8-142.3-106.3 129.5 39.8 21.3 9.9 48 33 H L E -JK 58 91C 0 10,-3.6 9,-2.7 -2,-0.5 10,-1.0 -0.821 24.9-167.5 -94.0 105.0 39.4 17.5 9.7 49 34 H F E -JK 56 90C 0 41,-2.0 41,-2.7 -2,-0.9 2,-0.3 -0.808 13.9-142.7-101.5 134.8 37.3 16.9 6.6 50 35 H R E > -JK 55 89C 72 5,-2.7 5,-0.8 -2,-0.4 39,-0.2 -0.694 9.5-144.5 -88.9 139.1 35.7 13.5 5.7 51 36 H K T 5S+ 0 0 51 37,-2.1 3,-0.1 -2,-0.3 -1,-0.1 0.975 76.6 40.8 -69.2 -58.4 35.6 12.6 2.0 52 36AH S T 5S+ 0 0 103 1,-0.4 -1,-0.2 36,-0.3 2,-0.2 -0.933 123.1 24.8-146.0 117.5 32.2 10.8 1.6 53 37 H P T 5S- 0 0 76 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.548 103.8-129.9 -69.9 156.7 30.0 11.8 2.9 54 38 H Q T 5 + 0 0 63 -2,-0.2 2,-0.3 -3,-0.1 -3,-0.2 -0.636 52.1 133.8 -76.6 118.5 31.6 15.2 2.9 55 39 H E E < -J 50 0C 72 -5,-0.8 -5,-2.7 -2,-0.6 2,-0.7 -0.992 60.8 -92.3-162.9 159.4 31.4 16.5 6.4 56 40 H L E +J 49 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.652 36.8 174.8 -79.7 113.9 33.2 18.2 9.2 57 41 H L E - 0 0 30 -9,-2.7 2,-0.3 -2,-0.7 176,-0.2 0.919 52.9 -44.2 -83.4 -50.8 34.8 15.6 11.5 58 42 H b E -J 48 0C 3 -10,-1.0 -10,-3.6 176,-0.1 -1,-0.3 -0.988 50.0 -92.0-169.1 176.4 36.9 17.6 13.9 59 43 H G E +J 47 0C 2 176,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.420 40.6 165.2 -94.9 171.1 39.2 20.4 14.7 60 44 H A E -J 46 0C 0 -14,-1.3 -14,-2.9 -2,-0.1 2,-0.4 -0.970 25.6-115.5-173.0 175.4 43.0 20.0 14.9 61 45 H S E -JL 45 69C 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.7 -0.992 14.4-127.5-138.1 144.9 46.2 22.0 15.0 62 46 H L E + L 0 68C 0 -18,-2.8 86,-1.9 -2,-0.4 6,-0.2 -0.753 26.8 170.3 -86.3 108.5 49.3 22.5 12.8 63 47 H I E - 0 0 22 4,-1.4 2,-0.3 -2,-0.7 5,-0.2 0.421 65.6 -14.5 -98.5 1.0 52.4 21.9 14.9 64 48 H S E > S- L 0 67C 32 3,-1.0 3,-0.6 -20,-0.1 -1,-0.3 -0.953 85.4 -63.9 174.8 169.6 54.6 22.0 11.9 65 49 H D T 3 S+ 0 0 73 -2,-0.3 74,-2.4 1,-0.3 3,-0.1 0.592 130.0 7.7 -37.0 -29.1 55.4 21.8 8.2 66 50 H R T 3 S+ 0 0 63 72,-0.2 69,-3.3 1,-0.1 2,-0.4 0.352 110.8 86.8-143.6 1.7 54.0 18.2 8.1 67 51 H W E < -LM 64 134C 27 -3,-0.6 -4,-1.4 67,-0.2 -3,-1.0 -0.944 45.9-170.5-120.7 142.8 52.5 17.3 11.4 68 52 H V E -LM 62 133C 0 65,-2.2 65,-2.2 -2,-0.4 2,-0.5 -0.964 12.0-148.4-124.4 134.4 49.0 17.8 12.7 69 53 H L E +LM 61 132C 0 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.3 -0.889 30.6 149.9-107.2 127.8 47.9 17.3 16.3 70 54 H T E - M 0 131C 0 61,-2.8 61,-1.6 -2,-0.5 2,-0.3 -0.831 47.5 -80.6-143.1-178.4 44.3 16.1 17.0 71 55 H A > - 0 0 0 -12,-0.4 3,-1.2 -2,-0.3 4,-0.3 -0.676 29.9-133.1 -91.1 148.7 42.3 14.1 19.5 72 56 H A G >> S+ 0 0 0 -2,-0.3 3,-3.5 1,-0.3 4,-1.9 0.951 102.5 65.6 -61.9 -50.6 42.3 10.3 19.2 73 57 H H G 34 S+ 0 0 4 1,-0.3 -1,-0.3 2,-0.2 162,-0.0 0.499 90.7 69.3 -50.8 -4.6 38.5 10.0 19.6 74 58 H b G <4 S+ 0 0 1 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.667 113.7 24.7 -86.8 -19.2 38.3 11.8 16.3 75 59 H L T <4 S+ 0 0 1 -3,-3.5 9,-2.0 -4,-0.3 2,-0.4 0.635 129.1 33.8-114.6 -24.1 39.6 8.9 14.5 76 60 H L E < +P 83 0D 37 -4,-1.9 -1,-0.3 7,-0.2 7,-0.2 -0.907 48.4 135.0-149.4 119.1 38.8 6.0 16.7 77 60AH Y E > > -P 82 0D 31 5,-2.2 5,-1.9 -2,-0.4 3,-1.7 -0.574 25.2-170.1-156.1 79.3 36.0 5.3 19.0 78 60BH P G > 5S+ 0 0 48 0, 0.0 3,-5.6 0, 0.0 -1,-0.1 0.865 77.6 74.0 -40.4 -56.3 34.8 1.7 18.5 79 60CH P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.513 109.6 34.2 -41.5 -4.7 31.6 2.0 20.7 80 60DH W G < 5S- 0 0 154 -3,-1.7 3,-0.1 2,-0.1 -3,-0.0 0.029 120.5-107.1-138.2 17.9 30.2 4.0 17.7 81 60EH D T < 5 + 0 0 154 -3,-5.6 2,-0.6 1,-0.2 -5,-0.0 0.850 66.1 158.4 56.5 36.1 31.9 2.0 15.2 82 60FH K E < +P 77 0D 40 -5,-1.9 -5,-2.2 1,-0.1 -1,-0.2 -0.825 4.4 139.6 -94.9 121.0 34.3 4.9 14.6 83 60GH N E -P 76 0D 112 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.390 24.8-173.6-160.7 79.1 37.5 4.0 12.9 84 60HH F - 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