==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-JAN-01 1GHY . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.A.KATZ,K.ELROD,C.LUONG,M.RICE,R.L.MACKMAN,P.A.SPRENGELER,J . 297 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13453.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 60.3 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 . 75 25.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 22 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 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 1 0 2 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 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 1HL T >> 0 0 140 0, 0.0 4,-1.8 0, 0.0 3,-1.1 0.000 360.0 360.0 360.0-158.0 21.1 18.1 19.9 2 1GL F T 34 + 0 0 29 1,-0.2 3,-0.1 2,-0.2 154,-0.0 -0.105 360.0 86.7 -55.0 160.5 20.8 15.7 22.8 3 1FL G T 34 S- 0 0 47 154,-0.2 -1,-0.2 1,-0.1 0, 0.0 -0.647 133.7 -4.2 137.4 -54.5 20.4 17.2 26.2 4 1EL S T <4 S- 0 0 90 -3,-1.1 153,-0.6 1,-0.2 2,-0.4 0.590 108.2-133.8-123.7 -56.0 16.8 17.1 25.0 5 1DL G < - 0 0 8 -4,-1.8 -1,-0.2 151,-0.1 151,-0.1 -0.982 68.2 -3.5 139.4-128.6 17.1 15.8 21.4 6 1CL E S S- 0 0 61 -2,-0.4 2,-3.2 64,-0.2 -4,-0.1 0.059 88.5-126.8 -91.1 24.4 15.5 17.1 18.1 7 1BL A S S+ 0 0 74 -6,-0.2 2,-0.8 1,-0.2 -1,-0.1 -0.240 103.1 54.3 62.2 -51.9 13.6 19.6 20.3 8 1AL D S S+ 0 0 61 -2,-3.2 2,-0.3 147,-0.0 3,-0.2 -0.590 84.0 138.3-104.9 65.2 10.2 18.6 19.0 9 1 L a + 0 0 4 -2,-0.8 146,-0.2 1,-0.2 3,-0.1 -0.728 56.3 22.8-108.7 159.7 10.6 14.9 19.8 10 2 L G S S+ 0 0 0 144,-2.1 240,-0.7 -2,-0.3 2,-0.7 0.434 89.3 113.1 69.2 -2.1 8.1 12.6 21.3 11 3 L L - 0 0 25 143,-0.2 -1,-0.2 -3,-0.2 238,-0.1 -0.911 60.4-145.5-104.3 115.0 5.1 14.7 20.1 12 4 L R > > - 0 0 0 -2,-0.7 5,-2.2 1,-0.1 3,-1.1 -0.688 7.2-139.9 -83.9 130.6 3.1 12.8 17.5 13 5 L P T 3 5S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.813 102.6 44.3 -50.7 -40.0 1.6 14.9 14.7 14 6 L L T 3 5S+ 0 0 34 136,-0.4 34,-0.1 33,-0.3 136,-0.0 0.542 129.6 18.2 -87.4 -8.9 -1.6 12.8 14.7 15 7 L F T X>>S+ 0 0 15 -3,-1.1 5,-2.7 32,-0.1 3,-1.5 0.522 126.7 27.7-126.5 -84.7 -2.0 12.7 18.5 16 8 L E G >45S+ 0 0 28 1,-0.3 3,-1.6 3,-0.2 -5,-0.1 0.890 119.2 55.6 -50.7 -47.4 -0.3 15.1 20.9 17 9 L K G 34 - 0 0 5 -2,-0.3 3,-0.7 26,-0.1 4,-0.4 -0.454 40.2 -96.8 -84.2 169.3 -4.4 6.9 21.1 23 14AL K T 3 S+ 0 0 132 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.597 112.8 27.4 -68.0 -11.5 -6.6 4.1 22.7 24 14BL T T >> S+ 0 0 24 2,-0.1 4,-0.8 1,-0.1 3,-0.6 0.332 85.9 97.6-129.0 9.8 -4.3 2.6 25.3 25 14CL E H X> S+ 0 0 2 -3,-0.7 4,-2.0 1,-0.2 3,-0.9 0.856 78.7 66.7 -66.7 -28.7 -2.0 5.5 26.4 26 14DL R H 3> S+ 0 0 134 -4,-0.4 4,-3.0 1,-0.3 -1,-0.2 0.892 93.7 59.9 -51.6 -43.8 -4.3 6.1 29.3 27 14EL E H <> S+ 0 0 43 -3,-0.6 4,-1.4 2,-0.2 -1,-0.3 0.827 106.8 45.9 -54.4 -37.7 -3.2 2.6 30.6 28 14FL L H < S+ 0 0 27 -4,-2.0 3,-0.8 1,-0.3 5,-0.5 0.839 111.1 53.7 -57.8 -36.4 -0.4 7.2 32.5 30 14HL E H >X S+ 0 0 117 -4,-3.0 4,-1.1 -5,-0.3 3,-1.0 0.905 102.7 57.5 -69.1 -35.8 -2.6 5.4 34.9 31 14IL S H 3< S+ 0 0 19 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.633 91.8 69.9 -70.3 -8.0 0.1 3.0 35.9 32 14JL Y T << S- 0 0 16 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.1 0.050 129.9 -92.7 -95.2 31.0 2.3 6.0 36.9 33 14KL I T <4 S- 0 0 139 -3,-1.0 -2,-0.2 2,-0.1 -3,-0.1 0.898 94.8 -25.3 60.0 48.0 -0.1 6.5 39.8 34 14LL D < - 0 0 106 -4,-1.1 -4,-0.2 -5,-0.5 -5,-0.1 0.845 59.8-148.0 83.8 100.4 -2.4 9.0 38.0 35 14ML G 0 0 21 -6,-0.3 -5,-0.1 -9,-0.2 -1,-0.1 0.339 360.0 360.0 -77.3 12.1 -0.7 10.9 35.2 36 15 L R 0 0 251 -7,-0.1 210,-0.0 -6,-0.1 0, 0.0 -0.713 360.0 360.0-155.8 360.0 -3.0 14.0 35.8 37 !* 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 38 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 137.1 4.6 -9.1 19.6 39 17 H V B +A 230 0A 11 191,-2.6 191,-1.3 1,-0.2 143,-0.1 -0.897 360.0 1.9-108.9 135.4 2.5 -11.7 21.4 40 18 H E S S+ 0 0 137 -2,-0.4 -1,-0.2 141,-0.4 2,-0.2 0.839 101.0 125.0 55.8 44.6 -1.0 -10.9 22.7 41 19 H G - 0 0 26 -3,-0.3 2,-0.2 153,-0.1 153,-0.2 -0.477 53.6-121.5-114.7-175.4 -0.8 -7.3 21.4 42 20 H S E -B 193 0B 60 151,-2.5 151,-2.4 -2,-0.2 2,-0.3 -0.762 35.5 -79.2-126.0 173.3 -3.2 -5.3 19.2 43 21 H D E -B 192 0B 98 -2,-0.2 149,-0.3 149,-0.2 148,-0.1 -0.585 50.6-122.8 -75.0 134.8 -2.9 -3.5 15.8 44 22 H A - 0 0 7 147,-3.3 2,-0.2 -2,-0.3 -1,-0.1 -0.184 25.0-113.0 -70.4 169.3 -1.3 -0.2 16.2 45 23 H E > - 0 0 68 1,-0.1 3,-1.7 147,-0.0 4,-0.4 -0.600 45.2 -80.3 -98.7 166.0 -3.2 2.9 15.0 46 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.497 118.0 6.2 -70.4 130.7 -2.0 5.0 12.1 47 25 H G T 3 S+ 0 0 11 -2,-0.3 -33,-0.3 104,-0.1 -1,-0.3 0.600 90.6 126.8 72.3 13.9 0.7 7.3 13.3 48 26 H M S < S+ 0 0 6 -3,-1.7 -2,-0.1 1,-0.3 -26,-0.1 0.868 84.7 21.0 -66.8 -40.2 0.8 5.8 16.8 49 27 H S S > S+ 0 0 12 -4,-0.4 3,-2.6 1,-0.1 -1,-0.3 -0.594 70.1 168.6-126.7 68.3 4.6 5.1 16.7 50 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.5 0, 0.0 51,-0.2 0.575 76.5 59.3 -67.4 -4.2 6.0 7.5 14.1 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 2,-0.2 0.443 76.3 117.3-100.6 -1.9 9.5 6.7 15.2 52 30 H Q E < -J 68 0C 4 -3,-2.6 49,-0.8 16,-0.2 50,-0.3 -0.495 45.1-170.4 -71.3 134.8 9.2 3.0 14.5 53 31 H V E -JK 67 100C 0 14,-2.3 14,-1.1 -2,-0.2 2,-0.4 -0.870 15.0-142.3-122.3 156.0 11.7 1.8 11.9 54 32 H M E -JK 66 99C 0 45,-2.0 45,-2.7 -2,-0.3 2,-0.6 -0.992 9.4-146.5-120.7 125.6 11.9 -1.6 10.1 55 33 H L E -JK 65 98C 0 10,-2.8 9,-2.9 -2,-0.4 10,-1.1 -0.852 26.2-172.1 -94.8 125.7 15.4 -3.0 9.3 56 34 H F E -JK 63 97C 0 41,-2.6 41,-2.1 -2,-0.6 2,-0.3 -0.937 19.5-132.0-122.2 142.7 14.9 -4.9 6.0 57 35 H R E > -JK 62 96C 70 5,-2.8 5,-0.7 -2,-0.4 39,-0.2 -0.720 7.3-148.3 -93.8 145.6 17.4 -7.1 4.3 58 36 H K T 5S+ 0 0 31 37,-1.8 -1,-0.1 -2,-0.3 38,-0.1 0.945 82.1 52.4 -78.2 -51.1 18.0 -6.5 0.6 59 36AH S T 5S+ 0 0 88 36,-0.3 -1,-0.3 1,-0.2 2,-0.2 -0.930 124.2 17.4-131.5 112.0 18.8 -10.2 -0.5 60 37 H P T 5S- 0 0 78 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 0.682 101.4-127.7 -57.5 167.8 16.6 -12.0 0.5 61 38 H Q T 5 + 0 0 55 -2,-0.2 230,-0.3 230,-0.1 2,-0.3 -0.802 55.6 138.2 -91.9 102.9 14.0 -9.3 1.1 62 39 H E E < -J 57 0C 71 -2,-1.0 -5,-2.8 -5,-0.7 2,-0.4 -0.983 60.3 -95.7-148.0 160.5 13.0 -9.9 4.7 63 40 H L E +J 56 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.627 39.0 173.1 -76.4 129.5 12.2 -8.2 8.0 64 41 H L E - 0 0 18 -9,-2.9 2,-0.3 1,-0.4 170,-0.2 0.807 52.7 -42.3-104.6 -53.5 15.2 -8.3 10.1 65 42 H b E -J 55 0C 3 -10,-1.1 -10,-2.8 170,-0.1 -1,-0.4 -0.923 52.6 -95.6-163.7-175.5 14.4 -6.2 13.2 66 43 H G E +J 54 0C 2 170,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.510 38.3 168.9-106.6 172.6 12.8 -3.1 14.6 67 44 H A E -J 53 0C 0 -14,-1.1 -14,-2.3 -2,-0.2 2,-0.3 -0.931 24.7-118.5-171.0 177.7 14.6 0.2 15.3 68 45 H S E -JL 52 76C 0 8,-2.0 8,-2.5 -2,-0.3 2,-0.6 -0.987 13.6-125.8-139.4 151.5 13.7 3.7 16.2 69 46 H L E + L 0 75C 0 -18,-2.0 86,-2.0 -2,-0.3 6,-0.2 -0.811 33.8 162.7 -93.6 121.9 14.2 7.2 14.6 70 47 H I + 0 0 2 4,-2.1 2,-0.2 -2,-0.6 -64,-0.2 0.564 70.0 11.0-114.2 -20.7 15.9 9.5 17.2 71 48 H S S S- 0 0 8 3,-1.4 -1,-0.2 -66,-0.1 84,-0.1 -0.818 86.5 -98.7-143.4-178.8 17.1 12.1 14.8 72 49 H D S S+ 0 0 43 -2,-0.2 74,-1.8 1,-0.2 72,-0.0 0.708 127.5 30.1 -82.0 -14.2 16.5 12.9 11.1 73 50 H R S S+ 0 0 118 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.537 110.0 73.4-117.0 -11.8 19.8 11.1 10.5 74 51 H W E - M 0 141C 8 67,-0.2 -4,-2.1 65,-0.0 -3,-1.4 -0.888 48.2-172.8-116.7 142.0 20.1 8.5 13.3 75 52 H V E -LM 69 140C 0 65,-2.3 65,-2.3 -2,-0.4 2,-0.4 -0.954 13.2-150.6-123.1 141.8 18.4 5.2 13.9 76 53 H L E +LM 68 139C 0 -8,-2.5 -8,-2.0 -2,-0.4 2,-0.3 -0.917 27.7 150.2-113.7 136.8 18.8 3.1 17.2 77 54 H T E - M 0 138C 0 61,-2.5 61,-2.0 -2,-0.4 2,-0.4 -0.862 48.9 -78.4-149.9-173.6 18.5 -0.7 17.3 78 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.3 4,-0.4 -0.772 34.5-131.4 -97.2 139.5 19.9 -3.7 19.2 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.1 0.742 101.7 65.1 -63.3 -23.9 23.3 -4.9 18.2 80 57 H H G 34 S+ 0 0 24 1,-0.2 -1,-0.3 2,-0.2 156,-0.0 0.546 87.2 70.6 -80.0 -1.2 22.3 -8.5 17.9 81 58 H b G <4 S+ 0 0 0 -3,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.740 117.1 22.7 -78.2 -23.8 20.0 -7.6 15.0 82 59 H L T <4 S+ 0 0 1 -3,-1.1 9,-2.5 -4,-0.4 2,-0.5 0.793 129.7 34.0-108.2 -43.8 23.3 -7.0 13.1 83 60 H L E < +P 90 0D 38 -4,-2.6 -1,-0.2 7,-0.2 7,-0.2 -0.957 54.9 139.6-124.4 113.6 26.0 -9.0 14.8 84 60AH Y E > > -P 89 0D 54 5,-2.7 3,-2.1 -2,-0.5 5,-1.4 -0.580 25.1-170.6-152.0 80.0 25.5 -12.4 16.4 85 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.742 78.4 70.0 -49.0 -37.8 28.4 -14.7 15.7 86 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.800 114.1 31.0 -47.5 -33.0 26.8 -17.9 17.1 87 60DH W G < 5S- 0 0 155 -3,-2.1 -3,-0.0 2,-0.1 0, 0.0 0.028 117.2-112.8-116.2 24.4 24.4 -17.8 14.1 88 60EH D T < 5 + 0 0 147 -3,-2.1 2,-0.5 1,-0.2 -5,-0.0 0.841 62.2 153.3 48.5 42.9 26.9 -16.1 11.7 89 60FH K E < +P 84 0D 46 -5,-1.4 -5,-2.7 2,-0.0 -1,-0.2 -0.907 3.9 143.4-102.1 132.2 25.0 -12.8 11.5 90 60GH N E -P 83 0D 112 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.559 26.4-175.8-165.8 82.8 27.3 -9.9 10.7 91 60HH F - 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