==== 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 22-JAN-01 1GHW . 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) . 13368.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 60.6 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 . 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 . 20 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 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 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 52 0, 0.0 285,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -60.6 22.1 14.9 18.1 2 1GL F > - 0 0 156 3,-0.2 3,-1.0 1,-0.2 281,-0.0 -0.298 360.0 -59.0 -70.7 172.1 23.6 16.3 21.3 3 1FL G T 3 S+ 0 0 27 1,-0.2 2,-1.4 276,-0.0 -1,-0.2 0.072 123.7 37.4 -49.1 167.6 21.9 14.4 24.2 4 1EL S T 3 S- 0 0 66 154,-0.3 153,-1.9 -3,-0.1 2,-0.4 -0.273 106.5-113.5 78.6 -46.1 18.2 14.5 24.7 5 1DL G < - 0 0 16 -2,-1.4 -3,-0.2 -3,-1.0 151,-0.1 -0.869 58.8 -20.1 142.0-118.2 17.4 14.4 21.0 6 1CL E S S- 0 0 58 -2,-0.4 -1,-0.1 -5,-0.1 65,-0.1 0.723 73.0-116.3-112.6 -38.3 15.8 16.7 18.4 7 1BL A S S+ 0 0 78 -3,-0.2 149,-0.0 0, 0.0 -3,-0.0 -0.443 111.0 49.0 123.1 -48.9 13.8 19.3 20.4 8 1AL D S > S+ 0 0 67 147,-0.0 3,-1.1 2,-0.0 148,-0.1 0.353 85.9 136.0 -99.8 7.4 10.4 18.5 19.1 9 1 L a T 3 + 0 0 8 1,-0.2 146,-0.2 146,-0.1 3,-0.1 0.073 57.9 26.2 -49.9 158.9 10.9 14.8 19.8 10 2 L G T 3 S+ 0 0 0 144,-2.1 240,-1.0 239,-0.2 2,-0.6 0.439 89.9 109.1 64.9 2.9 8.2 12.6 21.4 11 3 L L < - 0 0 32 -3,-1.1 -1,-0.1 143,-0.2 238,-0.1 -0.958 62.3-142.3-111.6 117.2 5.2 14.7 20.2 12 4 L R > > - 0 0 0 -2,-0.6 3,-2.1 1,-0.1 5,-1.6 -0.679 7.6-138.9 -85.2 123.5 3.2 12.9 17.5 13 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.846 104.2 42.0 -37.2 -51.0 1.7 15.0 14.6 14 6 L L T 3 5S+ 0 0 35 136,-0.5 34,-0.1 33,-0.3 136,-0.0 0.421 129.2 20.3 -85.2 -0.2 -1.6 13.0 14.7 15 7 L F T X>>S+ 0 0 12 -3,-2.1 5,-2.7 32,-0.1 3,-1.8 0.368 126.9 25.9-130.7 -92.1 -2.0 12.8 18.5 16 8 L E G >45S+ 0 0 30 1,-0.3 3,-1.6 3,-0.3 -5,-0.1 0.870 120.6 54.4 -43.8 -52.7 -0.2 15.2 20.9 17 9 L K G 34 - 0 0 4 -2,-0.3 3,-0.7 26,-0.1 4,-0.4 -0.468 39.5 -98.5 -87.7 166.7 -4.5 7.0 21.1 23 14AL K T 3 S+ 0 0 135 1,-0.2 4,-0.1 -2,-0.1 -1,-0.1 0.640 113.0 30.6 -66.6 -17.1 -6.7 4.2 22.7 24 14BL T T >> S+ 0 0 23 2,-0.1 4,-0.8 1,-0.1 3,-0.7 0.365 85.7 94.7-123.3 10.0 -4.3 2.8 25.3 25 14CL E H X> S+ 0 0 4 -3,-0.7 4,-1.9 1,-0.2 3,-0.9 0.865 81.4 64.4 -67.6 -28.9 -2.0 5.7 26.3 26 14DL R H 3> S+ 0 0 136 -4,-0.4 4,-2.2 1,-0.3 -1,-0.2 0.859 94.2 61.4 -56.6 -36.5 -4.3 6.3 29.3 27 14EL E H <> S+ 0 0 43 -3,-0.7 4,-0.7 2,-0.2 -1,-0.3 0.853 105.4 47.4 -61.0 -34.4 -3.3 2.8 30.5 28 14FL L H XX S+ 0 0 0 -3,-0.9 3,-1.4 -4,-0.8 4,-0.6 0.968 111.7 46.6 -73.2 -54.6 0.3 4.0 30.8 29 14GL L H ><>S+ 0 0 24 -4,-1.9 3,-1.0 1,-0.3 5,-0.7 0.846 108.6 58.2 -56.9 -33.5 -0.4 7.2 32.6 30 14HL E H 3<5S+ 0 0 102 -4,-2.2 4,-0.5 -5,-0.3 -1,-0.3 0.811 101.9 54.8 -69.1 -26.8 -2.7 5.4 34.9 31 14IL S H <<5S+ 0 0 22 -3,-1.4 2,-1.1 -4,-0.7 -1,-0.2 0.541 89.1 74.1 -84.2 -4.8 0.2 3.1 35.9 32 14JL Y T <<5S- 0 0 9 -3,-1.0 -1,-0.2 -4,-0.6 139,-0.1 -0.513 135.3 -83.8-101.5 62.0 2.5 6.0 36.9 33 14KL I T 5S- 0 0 145 -2,-1.1 -2,-0.2 -3,-0.1 -3,-0.1 0.733 91.2 -54.5 36.8 35.2 0.2 6.2 40.0 34 14LL D < - 0 0 100 -5,-0.7 2,-0.6 -4,-0.5 -4,-0.2 0.743 59.7-132.6 71.9 126.3 -2.0 8.3 37.7 35 14ML G 0 0 20 -6,-0.3 -1,-0.1 209,-0.0 -2,-0.1 -0.837 360.0 360.0-116.8 98.8 -0.8 11.4 35.9 36 15 L R 0 0 266 -2,-0.6 210,-0.0 -7,-0.0 0, 0.0 -0.909 360.0 360.0 147.0 360.0 -2.9 14.6 36.1 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 0.000 360.0 360.0 360.0 133.5 4.3 -9.1 19.7 39 17 H V B +A 230 0A 10 191,-2.3 191,-1.3 1,-0.2 143,-0.1 -0.931 360.0 5.2-110.0 131.8 2.1 -11.7 21.4 40 18 H E S S+ 0 0 132 -2,-0.4 -1,-0.2 141,-0.4 2,-0.2 0.832 100.0 125.4 61.5 41.7 -1.3 -10.6 22.8 41 19 H G - 0 0 24 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 -0.460 52.6-128.9-112.4-177.0 -0.9 -7.0 21.3 42 20 H S E -B 193 0B 57 151,-2.4 151,-2.3 -2,-0.2 2,-0.1 -0.816 36.6 -76.6-130.9 173.8 -3.3 -5.2 19.0 43 21 H D E -B 192 0B 100 -2,-0.3 149,-0.3 149,-0.2 2,-0.1 -0.465 51.5-123.3 -70.8 144.4 -2.9 -3.4 15.8 44 22 H A - 0 0 7 147,-3.2 2,-0.2 -2,-0.1 -1,-0.1 -0.369 25.5-110.9 -81.9 169.2 -1.4 -0.0 16.2 45 23 H E > - 0 0 67 1,-0.1 3,-1.6 -2,-0.1 4,-0.3 -0.513 44.8 -81.2 -94.3 166.7 -3.2 3.1 15.0 46 24 H I T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.519 117.8 6.1 -70.6 132.5 -1.9 5.1 12.0 47 25 H G T 3 S+ 0 0 11 -2,-0.3 -33,-0.3 55,-0.1 -1,-0.3 0.621 90.7 127.3 70.6 14.8 0.8 7.5 13.3 48 26 H M S < S+ 0 0 7 -3,-1.6 -2,-0.1 1,-0.3 -26,-0.1 0.851 85.0 19.9 -68.9 -38.7 0.9 5.9 16.8 49 27 H S S > S+ 0 0 9 -4,-0.3 3,-2.6 1,-0.1 -1,-0.3 -0.604 71.0 171.3-130.0 69.5 4.7 5.3 16.8 50 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.570 77.5 59.8 -62.4 -7.2 6.0 7.6 14.1 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 2,-0.2 0.436 75.0 119.0 -98.8 -3.0 9.6 6.7 15.3 52 30 H Q E < -J 68 0C 3 -3,-2.6 49,-0.9 16,-0.2 50,-0.4 -0.491 44.8-170.9 -68.5 133.7 9.2 2.9 14.6 53 31 H V E -JK 67 100C 0 14,-2.2 14,-1.2 -2,-0.2 2,-0.4 -0.830 15.8-142.4-121.6 159.4 11.7 1.8 12.0 54 32 H M E -JK 66 99C 0 45,-1.3 45,-2.5 -2,-0.3 2,-0.7 -0.997 8.1-146.8-124.9 125.3 12.1 -1.5 10.1 55 33 H L E -JK 65 98C 0 10,-2.7 9,-2.6 -2,-0.4 10,-1.1 -0.872 27.2-170.5 -94.9 122.2 15.6 -2.9 9.4 56 34 H F E -JK 63 97C 0 41,-3.2 41,-2.0 -2,-0.7 2,-0.3 -0.878 16.7-135.4-115.2 147.6 15.0 -4.6 6.1 57 35 H R E > -JK 62 96C 75 5,-2.4 5,-1.0 -2,-0.3 39,-0.2 -0.804 8.0-143.6-101.9 144.1 17.5 -6.9 4.3 58 36 H K T 5S+ 0 0 35 37,-1.8 -1,-0.1 -2,-0.3 3,-0.1 0.947 80.2 45.6 -77.0 -50.6 18.1 -6.5 0.6 59 36AH S T 5S+ 0 0 104 1,-0.3 -1,-0.3 36,-0.3 2,-0.2 -0.943 124.4 21.9-143.5 122.1 18.5 -10.2 -0.5 60 37 H P T 5S- 0 0 71 0, 0.0 2,-0.7 0, 0.0 -1,-0.3 0.677 105.7-130.8 -60.2 154.8 16.6 -12.1 0.5 61 38 H Q T 5 + 0 0 60 -2,-0.2 2,-0.3 -3,-0.1 230,-0.2 -0.707 51.9 142.8 -78.9 118.4 14.3 -9.1 1.1 62 39 H E E < -J 57 0C 64 -5,-1.0 -5,-2.4 -2,-0.7 2,-0.5 -0.999 58.8 -97.3-158.8 159.5 13.2 -9.6 4.7 63 40 H L E +J 56 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.641 39.6 171.4 -77.3 124.2 12.3 -8.1 8.0 64 41 H L E - 0 0 22 -9,-2.6 2,-0.3 -2,-0.5 170,-0.2 0.833 54.2 -40.0-101.0 -54.5 15.3 -8.3 10.1 65 42 H b E -J 55 0C 4 -10,-1.1 -10,-2.7 170,-0.1 -1,-0.4 -0.909 55.1 -97.1-160.5-175.5 14.5 -6.3 13.2 66 43 H G E +J 54 0C 2 170,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.542 37.1 174.7-106.4 172.4 12.8 -3.1 14.5 67 44 H A E -J 53 0C 0 -14,-1.2 -14,-2.2 -2,-0.2 2,-0.3 -0.917 22.7-119.8-165.7 176.8 14.8 0.1 15.3 68 45 H S E -JL 52 76C 0 8,-2.0 8,-2.1 -2,-0.3 2,-0.6 -0.972 14.5-124.5-135.5 152.2 13.8 3.7 16.3 69 46 H L E + L 0 75C 0 -18,-1.6 86,-2.5 -2,-0.3 6,-0.2 -0.842 33.1 166.3 -94.7 117.7 14.3 7.2 14.8 70 47 H I - 0 0 6 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.556 69.3 -0.3-109.6 -15.9 16.1 9.4 17.4 71 48 H S S S- 0 0 3 3,-1.2 -1,-0.2 -65,-0.1 -65,-0.1 -0.862 89.8 -87.2-154.1-174.0 17.1 12.3 15.1 72 49 H D S S+ 0 0 38 -2,-0.3 74,-1.9 1,-0.2 3,-0.0 0.660 128.8 27.6 -81.3 -8.6 16.6 13.0 11.3 73 50 H R S S+ 0 0 110 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.448 108.4 79.1-125.1 -6.3 19.9 11.0 10.6 74 51 H W E - M 0 141C 5 67,-0.2 -4,-2.3 65,-0.0 -3,-1.2 -0.920 47.3-174.8-118.3 135.6 20.2 8.5 13.5 75 52 H V E -LM 69 140C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.948 12.2-152.2-120.9 140.8 18.6 5.1 14.1 76 53 H L E +LM 68 139C 0 -8,-2.1 -8,-2.0 -2,-0.4 2,-0.3 -0.895 27.5 148.4-112.6 137.7 19.0 3.1 17.3 77 54 H T E - M 0 138C 0 61,-2.4 61,-1.9 -2,-0.4 2,-0.4 -0.836 50.4 -75.3-150.7-170.2 18.7 -0.7 17.3 78 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.3 4,-0.3 -0.820 33.1-135.0 -99.1 135.8 20.0 -3.7 19.1 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-1.8 0.805 101.8 65.4 -60.3 -32.1 23.6 -4.9 18.2 80 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.634 88.8 68.6 -68.9 -10.0 22.6 -8.5 18.0 81 58 H b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.717 117.0 22.8 -77.5 -20.2 20.4 -7.6 15.1 82 59 H L T <4 S+ 0 0 1 -3,-1.8 9,-2.3 -4,-0.3 2,-0.5 0.740 128.8 34.8-112.1 -39.2 23.6 -6.9 13.2 83 60 H L E < +P 90 0D 40 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.966 54.8 140.3-128.1 116.3 26.4 -8.9 14.8 84 60AH Y E > > -P 89 0D 49 5,-2.5 3,-1.9 -2,-0.5 5,-1.8 -0.580 24.1-170.8-154.9 81.1 25.9 -12.3 16.4 85 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.766 78.2 71.1 -47.4 -40.5 28.9 -14.6 15.6 86 60CH P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.801 114.2 29.8 -46.6 -33.6 27.3 -17.9 17.0 87 60DH W G < 5S- 0 0 172 -3,-1.9 -3,-0.0 2,-0.1 0, 0.0 0.064 118.0-111.3-114.2 19.8 24.9 -17.8 14.0 88 60EH D T < 5 + 0 0 150 -3,-2.4 2,-0.5 1,-0.2 -5,-0.0 0.877 61.8 156.9 53.6 42.7 27.5 -16.1 11.7 89 60FH K E < +P 84 0D 49 -5,-1.8 -5,-2.5 2,-0.0 -1,-0.2 -0.873 4.7 143.3 -98.9 132.3 25.5 -12.7 11.6 90 60GH N E -P 83 0D 115 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.568 25.6-174.5-165.7 87.5 27.7 -9.8 10.7 91 60HH F - 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